3-octanon-1-ol
3-oxo-1-octanol
 
Notes:
Used as a food additive [EAFUS]
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      Product(s):
      65405-68-7 3-(hydroxymethyl)heptan-2-one
       
  • CSA
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CAS Number: 65405-68-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 265-739-5
FDA UNII: NWU4UN7SMJ
Nikkaji Web: J307.394G
CoE Number: 592
XlogP3-AA: 1.20 (est)
Molecular Weight: 144.21392000
Formula: C8 H16 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
JECFA Food Flavoring: 604  3-(hydroxymethyl)-2-heptanone
FEMA Number: 2804  3-oxo-1-octanol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):65405-68-7 ; 3-(HYDROXYMETHYL)-2-HEPTANONE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 90.00 to 100.00 % 
Additional Assay Information: 1-hydroxy-3-octanone: 5% - 10%
Food Chemicals Codex Listed: No
Specific Gravity: 0.94500 to 0.94900 @  25.00 °C.
Pounds per Gallon - (est).: 7.863 to  7.897
Refractive Index: 1.44400 to 1.44700 @  20.00 °C.
Boiling Point: 94.00 to  96.00 °C. @ 9.00 mm Hg
Vapor Pressure: 0.016000 mmHg @ 25.00 °C. (est)
Flash Point: 196.00 °F. TCC ( 91.11 °C. )
logP (o/w): 1.157 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 6.8e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: herbal
 
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
 
 fruity  herbal  spicy  
Odor Description:
at 1.00 % in dipropylene glycol. 
fruity herbal spicy
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
3-(hydroxymethyl)heptan-2-one
Parchem
3-octanon-1-ol
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-octanon-1-ol usage levels up to:
  0.0500 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 7.00 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3. Update in publication number(s): 13
Click here to view publication 3
 average usual ppmaverage maximum ppm
baked goods: 0.600000.80000
beverages(nonalcoholic): -0.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -1.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: -0.30000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -0.80000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 65405-68-7
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 5362561
National Institute of Allergy and Infectious Diseases: Data
 3-(hydroxymethyl)heptan-2-one
Chemidplus: 0065405687
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References:
 3-(hydroxymethyl)heptan-2-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 5362561
Pubchem (sid): 135267593
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS): View
HMDB (The Human Metabolome Database): HMDB36165
FooDB: FDB015019
ChemSpider: View
FAO: 3-(Hydroxymethyl)-2-heptanone
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 arnica montana flower extractFL/FR
 calamenene 
para-menth-1-en-9-alFL/FR
aldehydic
 agrumen nitrileFR
anise
sweet fennel seed oilFL/FR
anisic
 amyl furoateFL/FR
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
caramellic
 diethyl malateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
 helichrysum italicum flower absoluteFL/FR
cheesy
2-heptanoneFL/FR
earthy
3-octen-2-oneFL/FR
 spathulenol 
ethereal
 ethyl 4-pentenoateFL/FR
fatty
 perillaldehyde propylene glycol acetalFL/FR
floral
 aglaia odorata absoluteFR
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 butyl tiglateFR
 cassie absolute replacerFL/FR
 cassis cyclohexeneFR
 coriander oil replacerFR
 coriander seed oilFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranium oil africaFL/FR
 geranyl tiglateFL/FR
2-hexylidene cyclopentanoneFL/FR
 jasmin absolute egypt (from concrete)FL/FR
(Z)-jasmoneFL/FR
 lavender absolute replacerFR
 magnolia flower oil CO2 extractFL/FR
 menthadienyl formateFR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 muguet specialtyFR
 nonan-3-yl acetateFL/FR
3-nonanoneFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
(Z)-rose oxideFL/FR
 rose undeceneFR
 terpinyl isobutyrateFL/FR
fruity
para-anisyl methyl ketoneFL/FR
para-anisyl propionateFL/FR
 balsam specialtyFR
1,4-diethyl-6,8-dioxabicyclo(3.2.1)octaneFR
 green acetateFR
 herbanate (Givaudan)FR
para-menth-1-ene-9-olFL/FR
2-methyl butyl isovalerateFL/FR
 perillyl acetateFL/FR
sesquiphellandrene 
green
holy basil leaf oilFL/FR
isobutyl heptanoateFL/FR
 butyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 carrot leaf oil (daucus carota ssp.maximus)FR
black currant bud absolute replacerFL/FR
 dicyclopentadiene propionateFR
 herbal cyclohexaneFR
 hexyl tiglateFL/FR
dextro-limonene oxideFL/FR
 octanal diethyl acetalFL/FR
 privet dioxaneFR
herbal
 agate fragranceFR
isoamyl heptanoateFL/FR
 artemisia ludoviciana oilFR
 buchu mercaptan acetateFL/FR
 butyl levulinateFL/FR
 carrot seed oil (daucus carota ssp. maximus (desf.) ball)FR
 carum carvi fruit oilFL/FR
 carvacryl methyl etherFL/FR
 celery ketoneFL/FR
 chamomile propionateFR
 chamomile valerateFR
 coriander seed absoluteFL/FR
 coriander seed concreteFR
 cuminyl acetateFL/FR
 dehydroxylinalool oxideFL/FR
 dimethyl benzyl carbinyl crotonateFL/FR
 elder flower absolute (sambucus canadensis and s. nigra)FR
 herbal acetalFR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
 linalyl formateFL/FR
 linalyl octanoateFL/FR
 marigold absolute (tagetes patula)FR
1-para-menthen-9-yl acetateFL/FR
 methyl hexyl etherFL/FR
T-muurololFL/FR
(1S,5R)-myrtenyl acetateFL/FR
 myrtle oilFL/FR
3-nonanolFL/FR
 nonisyl acetateFR
 oregano oil replacerFR
 oregano specialtyFR
 origanum oilFL/FR
curled parsley leaf oilFL/FR
curled parsley seed oilFL/FR
beta-sesquiphellandrene 
 rue flower oil colombia 
 rue oilFL/FR
 rue oil cubaFL/FR
 saffron indenoneFL/FR
 safranalFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil egyptFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
 thymyl methyl etherFL/FR
 tricyclodecenyl isobutyrateFR
 tricyclodecenyl propionateFR
 viridiflorolFL/FR
minty
 betula lenta bark oil americaFL/FR
 peppermint oil special fractionsFL/FR
orris
 orris capronateFL/FR
isobutyl (E,E)-2,4-decadienamideFL/FR
 cadinadiene 
 carrot weed oilFL/FR
 carvacryl ethyl etherFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cinnamyl propionateFL/FR
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 ginger oleoresin africaFL/FR
 ginger root absoluteFL/FR
(R)-gamma-heptalactone 
 hollyberry fragranceFR
 maja fragranceFR
sweet marjoram oil (origanum majorana var. tenuifolium weston) cyprus 
sweet marjoram oil replacerFR
 ocimum gratissimum herb oil indiaFR
 origanum majorana oilFL/FR
 origanum majorana oil CO2 extractFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oil moroccoFL/FR
 outdoors specialtyFR
white pepper oilFL/FR
black pepper oil CO2 extractFL/FR
black pepper oleoresinFL/FR
(E)-propyl 2-furan acrylateFL/FR
 saffron oil CO2 extractFL/FR
woody
ar-abietatriene 
 camphor tree wood oilFR
 cedarwood oil himalayaFR
 cistus twig/leaf oilFL/FR
2-decalinyl acetateFR
 patchouli absoluteFR
 sandalwood oilFL/FR
 sandalwood oil replacerFR
(±)-tetrahydronootkatoneFL/FR
 
For Flavor
 
No flavor group found for these
ar-abietatriene 
isoamyl angelateFL/FR
 amyl furoateFL/FR
para-anisyl propionateFL/FR
 arnica montana flower extractFL/FR
holy basil leaf oilFL/FR
 benzyl crotonateFL
 benzyl methyl tiglateFL
isobutyl (E,E)-2,4-decadienamideFL/FR
isobutyl heptanoateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 cadinadiene 
 calamenene 
 carvacryl ethyl etherFL/FR
 carvacryl methyl etherFL/FR
 cassie absolute replacerFL/FR
 cuminyl acetateFL/FR
 diethyl malateFL/FR
(±)-(cis+trans)-1,2-dihydroperillaldehydeFL
2,4-dimethyl anisoleFL
 dimethyl benzyl carbinyl crotonateFL/FR
 ethyl 4-pentenoateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
 fleabane oil (erigeron canadensis)FL
(R)-gamma-heptalactone 
2-heptyl cyclopropane carboxylic acidFL
2-hexylidene cyclopentanoneFL/FR
 linalyl formateFL/FR
 magnolia flower oil CO2 extractFL/FR
sweet marjoram oil (origanum majorana var. tenuifolium weston) cyprus 
para-menth-1-en-9-alFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
T-muurololFL/FR
 nonan-3-yl acetateFL/FR
3-nonanolFL/FR
 perillaldehyde propylene glycol acetalFL/FR
beta-sesquiphellandrene 
sesquiphellandrene 
 rue flower oil colombia 
 spathulenol 
 terpinyl isobutyrateFL/FR
(±)-tetrahydronootkatoneFL/FR
 viridiflorolFL/FR
 althaea officinalis root tinctureFL
 hexyl 3-mercaptobutanoateFL
dextro-limonene oxideFL/FR
acidic
(E)-2-hexenoic acidFL
anise
sweet fennel seed oilFL/FR
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
berry
 perillyl acetateFL/FR
buttery
 bovolideFL
caramellic
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
cheesy
2-heptanoneFL/FR
creamy
 althaea officinalis root extractFL
 massoia lactoneFL
3-octen-2-oneFL/FR
ethereal
 methyl hexyl etherFL/FR
floral
 cinnamyl propionateFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranium oil africaFL/FR
 geranyl tiglateFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 rhodinyl isobutyrateFL/FR
fruity
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 buchu mercaptan acetateFL/FR
 butyl heptanoateFL/FR
black currant bud absolute replacerFL/FR
 linalyl octanoateFL/FR
1-para-menthen-9-yl acetateFL/FR
2-methyl butyl isovalerateFL/FR
(E)-propyl 2-furan acrylateFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
green
isobutyl methyl ketoneFL/FR
 carrot weed oilFL/FR
 celery distillatesFL
 celery ketoneFL/FR
 helichrysum italicum flower absoluteFL/FR
 hexyl tiglateFL/FR
3-nonanoneFL/FR
 octanal diethyl acetalFL/FR
(Z)-rose oxideFL/FR
herbal
isoamyl heptanoateFL/FR
 butyl levulinateFL/FR
 carum carvi fruit oilFL/FR
 coriander seed absoluteFL/FR
 coriander seed oilFL/FR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
para-menth-1-ene-9-olFL/FR
 oregano oleoresinFL
 origanum majorana oilFL/FR
 origanum majorana oil CO2 extractFL/FR
 origanum oilFL/FR
curled parsley leaf oilFL/FR
curled parsley oleoresinFL
curled parsley seed oilFL/FR
 rue oilFL/FR
 rue oil cubaFL/FR
 saffron indenoneFL/FR
 tagete oil egyptFL/FR
minty
 betula lenta bark oil americaFL/FR
 peppermint oil special fractionsFL/FR
musty
 thymyl methyl etherFL/FR
orris
 orris capronateFL/FR
spicy
para-anisyl methyl ketoneFL/FR
sweet bay oleoresinFL
 cinnamaldehyde dimethyl acetalFL/FR
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 ginger oleoresin africaFL/FR
 ginger root absoluteFL/FR
 myrtle oilFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oil moroccoFL/FR
white pepper oilFL/FR
black pepper oil CO2 extractFL/FR
black pepper oleoresinFL/FR
 saffron oil CO2 extractFL/FR
tropical
alpha-amyl cinnamaldehydeFL/FR
woody
 cistus twig/leaf oilFL/FR
 dehydroxylinalool oxideFL/FR
(Z)-jasmoneFL/FR
(1S,5R)-myrtenyl acetateFL/FR
 safranalFL/FR
 sandalwood oilFL/FR
 
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Potential Uses:
 arnica flowerFR
 caraway seedFL/FR
 corianderFL/FR
 currant bud absolute replacerFL/FR
 ginger white gingerFR
 herbalFR
 hollyberryFR
 marigoldFL/FR
 marjoramFL/FR
 myrtle oil replacerFR
 rueFL/FR
 saffronFR
 wormwood oil replacerFR
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
2-acetyl-1-hexanol
 caproyl ethanol
2-heptanone, 3-(hydroxymethyl)-
 hexanoyl ethanol
3-hydroxymethyl-2-heptanone
3-(hydroxymethyl) heptan-2-one
3-(hydroxymethyl)-2-heptanone
3-(hydroxymethyl)heptan-2-one
 ketone alcohol
 methylol methyl amyl ketone
 octan-3-on-1-ol
3-oxo-1-octanol
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