1-octyne
hexylacetylene
 
Notes:
None found
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      Product(s):
      O0050 1-Octyne >95.0%(GC)
       
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CAS Number: 629-05-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 211-069-3
Nikkaji Web: J21.021H
Beilstein Number: 1734494
MDL: MFCD00009546
XlogP3-AA: 3.50 (est)
Molecular Weight: 110.19958000
Formula: C8 H14
NMR Predictor: Predict (works with chrome or firefox)
Category: information only not used for fragrances or flavors
 
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
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
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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
Melting Point: -79.30 °C. @ 760.00 mm Hg
Boiling Point: 126.30 °C. @ 760.00 mm Hg
Vapor Pressure: 13.600000 mmHg @ 25.00 °C. (est)
Flash Point: 64.00 °F. TCC ( 17.80 °C. ) (est)
logP (o/w): 3.717 (est)
Soluble in:
 alcohol
 water, 24 mg/L @ 25 °C (exp)
 water, 32.44 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
EMD Millipore
For experimental / research use only.
1-Octyne
Santa Cruz Biotechnology
For experimental / research use only.
1-Octyne
Sigma-Aldrich: Aldrich
For experimental / research use only.
1-Octyne 97%
TCI AMERICA
For experimental / research use only.
1-Octyne >95.0%(GC)
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Safety Information:
Preferred SDS: View
 
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: information only not used for fragrances or flavors
Recommendation for 1-octyne usage levels up to:
 not for fragrance use.
 
Recommendation for 1-octyne 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 Substance Registry Services (TSCA): 629-05-0
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 12370
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 oct-1-yne
Chemidplus: 0000629050
RTECS: RI2655000 for cas# 629-05-0
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References:
 oct-1-yne
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 12370
Pubchem (sid): 134976225
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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
Export Tariff Code: 2901.29.5000
ChemSpider: View
Wikipedia: 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
 not found in nature
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Synonyms:
(hex-1-yl)acetylene
N-hexyl acetylene
 hexylacetylene
N-hexylacetylene
 oct-1-yne
1-octin
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Articles:
PubMed: Metabolism of 2-Methylpropene (Isobutylene) by the Aerobic Bacterium Mycobacterium sp. Strain ELW1.
PubMed: Total syntheses of cis-cyclopropane fatty acids: dihydromalvalic acid, dihydrosterculic acid, lactobacillic acid, and 9,10-methylenehexadecanoic acid.
PubMed: Colloidal nickel/gallium nanoalloys obtained from organometallic precursors in conventional organic solvents and in ionic liquids: noble-metal-free alkyne semihydrogenation catalysts.
PubMed: Structural and mechanistic insight into alkane hydroxylation by Pseudomonas putida AlkB.
PubMed: Binding motif of terminal alkynes on gold clusters.
PubMed: Double click: dual functionalized polymeric micelles with antibodies and peptides.
PubMed: Characterization and two-dimensional crystallization of membrane component AlkB of the medium-chain alkane hydroxylase system from Pseudomonas putida GPo1.
PubMed: Fast RNA conjugations on solid phase by strain-promoted cycloadditions.
PubMed: Synthesis of ferrocene-labeled steroids via copper-catalyzed azide-alkyne cycloaddition. Reactivity difference between 2β-, 6β- and 16β-azido-androstanes.
PubMed: Electronic conductivity of alkyne-capped ruthenium nanoparticles.
PubMed: Total synthesis of (±)-cylindricine C.
PubMed: Gold(I) catalysts with bifunctional P, N ligands.
PubMed: Strain-promoted "click" chemistry for terminal labeling of DNA.
PubMed: Analysis of the oxidation of short chain alkynes by flavocytochrome P450 BM3.
PubMed: An insight into the radical thiol/yne coupling: the emergence of arylalkyne-tagged sugars for the direct photoinduced glycosylation of cysteine-containing peptides.
PubMed: Alkyne-stabilized ruthenium nanoparticles: manipulation of intraparticle charge delocalization by nanoparticle charge States.
PubMed: At the frontier between heterogeneous and homogeneous catalysis: hydrogenation of olefins and alkynes with soluble iron nanoparticles.
PubMed: Factors relevant for the regioselective cyclopolymerization of 1,6-heptadiynes, N,N-dipropargylamines, N,N-dipropargylammonium salts, and dipropargyl ethers by Ru(IV)-alkylidene-based metathesis initiators.
PubMed: Efficient and stereoselective synthesis of yellow scale pheromone via alkyne haloboration, Zr-catalyzed asymmetric carboalumination of alkenes (ZACA reaction), and Pd-catalyzed tandem Negishi coupling.
PubMed: Evaluation of the enantiomers of 1-octen-3-ol and 1-octyn-3-ol as attractants for mosquitoes associated with a freshwater swamp in Florida, U.S.A.
PubMed: Carbocyclization reaction of omega-iodo- and 1,omega-diiodo-1-alkynes without the loss of iodine atoms through a carbenoid-chain process.
PubMed: New coupling reaction of secondary amines, aldehydes, and alkynes catalyzed by an iridium complex.
PubMed: Adducts of thianthrene- and phenoxathiin cation radical tetrafluoroborates to 1-alkynes. Structures and formation of 1-(5-thianthreniumyl)- and 1-(10-phenoxathiiniumyl)alkynes on alumina leading to alpha-ketoylides and alpha-ketols.
PubMed: Rhodium-catalyzed nondecarbonylative addition reaction of ClCOCOOC2H5 to alkynes.
PubMed: Rhodium-catalyzed regio- and stereoselective 1-seleno-2-thiolation of 1-alkynes.
PubMed: Synthesis and evaluation of a C8 stationary phase on a silica hydride surface by hydrosilation of 1-octyne.
PubMed: Synthesis of (3E, 5Z)-3,5-dodecadienylacetate, the sex pheromone of Phtheochroa cranaodes (Lepidoptera: Tortricidae.
PubMed: Synthesis of 2,3,9,10,16,17,23,24-Octaalkynylphthalocyanines and the Effects of Concentration and Temperature on Their (1)H NMR Spectra.
PubMed: Sensory reactions of nasal pungency and odor to volatile organic compounds: the alkylbenzenes.
PubMed: Nucleosides and nucleotides. 103. 2-Alkynyladenosines: a novel class of selective adenosine A2 receptor agonists with potent antihypertensive effects.
PubMed: Suicidal destruction of cytochrome p-450 by ethynyl substituted compounds.
PubMed: Metabolic activation of acetylenes. Covalent binding of [1,2-14C]octyne to protein, DNA and haem in vitro and the protective effects of certain thiol compounds.
PubMed: Metabolic activation of saturated aldehydes to cause destruction of cytochrome P-450 in vitro.
PubMed: Synthetic studies on cyclopentane derivatives. Pt. 1. Alternative routes to dl-prostaglandin-B1 and dihydrojasmone.
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