(E)-isocitral
trans-3,7-dimethyl-3,6-octadienal
 
Notes:
Flavouring compound [Flavornet]
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CAS Number: 72203-98-6Picture of molecule3D/inchi
Nikkaji Web: J691.941C
XlogP3-AA: 2.90 (est)
Molecular Weight: 152.23672000
Formula: C10 H16 O
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 220.00 to  221.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.114000 mmHg @ 25.00 °C. (est)
Flash Point: 182.00 °F. TCC ( 83.33 °C. )
logP (o/w): 3.443 (est)
Soluble in:
 alcohol
 water, 84.71 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Description:
green
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
 None found
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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: natural substances and extractives
IFRA Critical Effect: Dermal sensitization and systemic toxicity
IFRA: View Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
0.54 %
Category 2: Products applied to the axillae
0.16 %
Category 3: Products applied to the face/body using fingertips
0.030 %
Category 4: Products related to fine fragrance
3.00 %
 Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
0.76 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.12 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.030 %
Category 5D: Baby Creams, baby Oils and baby talc
0.010 %
Category 6: Products with oral and lip exposure
1.30 %
 Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
0.12 %
Category 7B: Leave-on products applied to the hair with some hand contact
0.12 %
Category 8: Products with significant anogenital exposure
0.010 %
Category 9: Products with body and hand exposure, primarily rinse off
0.79 %
 Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
0.79 %
Category 10B: Household aerosol/spray products
4.20 %
 Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
0.010 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
0.010 %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
53.00 %
 Notes:
IFRA FLAVOR REQUIREMENTS:

Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

 
Recommendation for (E)-isocitral flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 6428928
National Institute of Allergy and Infectious Diseases: Data
 (3E)-3,7-dimethylocta-3,6-dienal
Chemidplus: 0001754003
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References:
 (3E)-3,7-dimethylocta-3,6-dienal
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6428928
Pubchem (sid): 135246977
Flavornet: 72203-98-6
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
HMDB (The Human Metabolome Database): Search
FooDB: FDB029700
Typical G.C.
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 backhousia citriodora f. muell. leaf oil @ 2.30%
Data  GC  Search Trop  Picture
 lemon balm shoot
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Synonyms:
trans-isocitral
(E)-3,7-dimethyl-3,6-octadienal
trans-3,7-dimethyl-3,6-octadienal
(3E)-3,7-dimethylocta-3,6-dienal
isogeranial
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