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3-hexanol

Chemical Structure

General Material Information

Preferred name 3-hexanol
Trivial Name 3-Hexanol
Short Description ethyl propyl carbinol
Formula C6 H14 O
CAS Number 623-37-0
Deleted CAS Number 17015-11-1
FEMA Number 3351
Flavis Number 2.089
ECHA Number 210-790-0
FDA UNII I1ZTO95J84
Nikkaji Number J94.874H
Beilstein Number 1718964
MDL MFCD00004582
COE Number 11775
NMR Predictor External link
JECFA Food Flavoring 282 3-hexanol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 623-37-0 ; 3-HEXANOL
Synonyms
  • ethyl N-propyl carbinol
  • ethyl propyl carbinol
  • hexan-3-ol
  • 3-hexyl alcohol
  • 3-Hexyl alcohol
  • (±)-3-Hexanol
  • DL-3-Hexanol
  • NSC 60708
  • 1-Ethylbutanol
  • 1-Ethyl-1-butanol

US / EU / FDA / JECFA / FEMA / Scholar / Patents

Google Scholar Start search
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Perfumer & Flavorists Start search
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Literature & References

hexan-3-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:623-37-0
Pubchem (cid):12178
Pubchem (sid):134976948
Pherobase:View
Publications by PubMed
Copper-organic frameworks assembled from in situ generated 5-(4-pyridyl)tetrazole building blocks: synthesis, structural features, topological analysis and catalytic oxidation of alcohols.
Synthetic cis-jasmone exposure induces wheat and barley volatiles that repel the pest cereal leaf beetle, Oulema melanopus L.
New active HIV-1 protease inhibitors derived from 3-hexanol: conformation study of the free inhibitors in crystalline state and in complex with the enzyme.
Selective hydroxylation of alkanes by an extracellular fungal peroxygenase.
Inhibition of MMPs by alcohols.
Synthesis of conformationally locked L-deoxythreosyl phosphonate nucleosides built on a bicyclo[3.1.0]hexane template.
Dependence of the enantioselectivity on reversion of layer directions in cholamide inclusion compounds.
[Identification of volatiles from field cotton plant under different induction treatments].
Purification and characterization of alcohol dehydrogenase reducing N-benzyl-3-pyrrolidinone from Geotrichum capitatum.
Reliability of fibres in solid-phase microextraction for routine analysis of the headspace of aromatic and medicinal plants.
Solid-phase microextraction: investigation of the metabolism of substances that may be abused by inhalation.
Impact of phase ratio, polydimethylsiloxane volume and size, and sampling temperature and time on headspace sorptive extraction recovery of some volatile compounds in the essential oil field.
Synthesis and biological activity of the four stereoisomers of 4-methyl-3-heptanol: main component of the aggregation pheromone of Scolytus amygdali.
Pharmaco attributes of dioleoylphosphatidylethanolamine/cholesterylhemisuccinate liposomes containing different types of cleavable lipopolymers.
Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase.
A comparison of lipase-catalysed ester and lactone synthesis in low-water systems: analysis of optimum water activity.
Functional Cyp2e1 is required for substantial in vivo formation of 2,5-hexanedione from n-hexane in the mouse.
An investigation into the role of rat skeletal muscle as a site for xenobiotic metabolism using microsomes and isolated cells.
Metabolism of n-hexane by rat liver and extrahepatic tissues and the effect of cytochrome P-450 inducers.
Alkoxy Radical Isomerization Products from the Gas-Phase OH Radical-Initiated Reactions of 2,4-Dimethyl-2-pentanol and 3,5-Dimethyl-3-hexanol.
Crystallization and preliminary X-ray study of Agkistrodon halys blomhoffii phospholipase A2 complexed with a specific inhibitor.
Synthesis, configuration, and evaluation of two conformationally restrained analogues of phencyclidine.
The relevance of 4,5-dihydroxy-2-hexanone in the excretion kinetics of n-hexane metabolites in rat and man.
Rat lung and liver microsomal cytochrome P-450 isozymes involved in the hydroxylation of n-hexane.
Methodological investigations on the determination of n-hexane metabolites in urine.
Analysis of n-hexane, 2-hexanone, 2,5-hexanedione, and related chemicals by capillary gas chromatography and high-performance liquid chromatography.
Selective inhibition by chloramphenicol of cytochrome P-450 isozymes in rat lung and liver involved in the hydroxylation of n-hexane.
Position specificity in n-hexane hydroxylation by two forms of cytochrome P-450 in rat liver microsomes.
Urinary excretion of n-hexane metabolites. A comparative study in rat, rabbit and monkey.
Phthalate esters I: Effects on cytochrome P-450 mediated metabolism in rat liver and lung, serum enzymatic activities and serum protein levels.
Experimental neurotoxicity and urinary metabolites of the C5-C7 aliphatic hydrocarbons used as glue solvents in shoe manufacture.
Regio-selectivity of purified forms of rabbit liver microsomal cytochrome P-450 in the metabolism of benzo(a)pyrene, n-hexane and 7-ethoxyresorufin.
Regulation of primary alkylsulfatase induction in Pseudomonas C12B: concentration-dependent stimulation-inhibition by exogenous UTP and sodium acetate and inhibition by 1-hexanol.
The specificities and configurations of ternary complexes of yeast and liver alcohol dehydrogenases.
The estimation of darstine, 1-(3-hydroxy-5-methyl-4-phenylhexyl)-1-methylpiper idinium bromide and its tertiary analog, 5-methyl-4-phenyl-1-(1-piperidyl)-3-hexanol hydrochloride, in plasma and urine.
Physiological economy of darstine, 5-methyl-4-phenyl-1-(piperidyl)-3-hexanol methobromide, visceral anticholinergic agent.

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
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31493
FooDB:FDB008073
Export Tariff Code:2905.19.9090
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 102.17678070068
Specific gravity @ 20 °C
Pounds per Gallon 6.815 to 6.848
Refractive Index 1.414 to 1.418 @ 20 °C
Boiling Point 133 to 135°C @ 760 mm Hg
Vapor Pressure 3.393 mmHg @ 25 °C
Flash Point TCC Value 41.67 °C TCC
logP (o/w) 1.65
Solubility
alcohol Yes
water, 1.453e+004 mg/L @ 25 °C (est) Yes
water, 1.61E+04 mg/L @ 25 °C (exp) Yes

Organoleptic Properties

Odor Type: Alcoholic
alcoholic, medicinal, ethereal, fusel, green, solvent, fruit tropical fruit, pineapple, apple, cider, rummy
General comment At 1.00 % in dipropylene glycol. alcoholic medicinal ethereal
Mosciano, Gerard, (2009) At 1.00 %. fusel, green, solventy alcoholic, with nuances of tropical fruits, pineapple, apple and cider and rum
Flavor Type: Alcoholic
alcoholic, solvent, fusel, rummy, egg nog, whiskey, green, fruity, guava, apple
Mosciano, Gerard, (2009) At 20.00 ppm. alcoholic solvent like, fusel notes of rum, egg nogg and whiskey, green fruity nuances of guava and apple

Occurrences

Potential Uses

Applications
Odor purposes Floral, Herbal, Hyacinth
Flavoring purposes Fruit tropical fruit

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
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

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 3-hexanol usage levels up to:
0.6000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 11.00 (μg/capita/day)
Structure Class: II
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: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -2.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: --
hard candy: -2.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: -1.00000
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: --

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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Safety and efficacy of saturated and unsaturated aliphatic secondary alcohols, ketones and esters with esters containing secondary alcohols belonging to chemical group 5 when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):623-37-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12178
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2282
WGK Germany:1
hexan-3-ol
Chemidplus:0000623370
RTECS:MIO857000 for cas# 623-37-0