EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

3-hexanol
ethyl propyl carbinol

Supplier Sponsors

Name:hexan-3-ol
CAS Number: 623-37-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:210-790-0
FDA UNII:I1ZTO95J84
Nikkaji Web:J94.874H
Beilstein Number:1718964
MDL:MFCD00004582
CoE Number:11775
XlogP3:1.70 (est)
Molecular Weight:102.17678000
Formula:C6 H14 O
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
JECFA evaluated 3-hexanol (CASrn as in Register). (R)- or (S)- enantiomer not specified by CASrn in Register.
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
PubMed:Search
NCBI:Search
JECFA Food Flavoring:282 3-hexanol
FLAVIS Number:02.089 (Old)
DG SANTE Food Flavourings:02.089 hexan-3-ol
FEMA Number:3351 3-hexanol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):623-37-0 ; 3-HEXANOL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.81800 to 0.82200 @ 20.00 °C.
Pounds per Gallon - (est).: 6.815 to 6.848
Refractive Index:1.41400 to 1.41800 @ 20.00 °C.
Boiling Point: 133.00 to 135.00 °C. @ 760.00 mm Hg
Vapor Pressure:3.393000 mmHg @ 25.00 °C. (est)
Flash Point: 107.00 °F. TCC ( 41.67 °C. )
logP (o/w): 1.650
Soluble in:
 alcohol
 water, 1.453e+004 mg/L @ 25 °C (est)
 water, 1.61E+04 mg/L @ 25 °C (exp)
 
Organoleptic Properties:
Odor Type: alcoholic
Odor Strength:high ,
recommend smelling in a 1.00 % solution or less
alcoholic medicinal ethereal
Odor Description:at 1.00 % in dipropylene glycol. alcoholic medicinal ethereal
fusel green solvent alcoholic fruit tropical fruit pineapple apple cider rummy
Odor Description:at 1.00 %. fusel, green, solventy alcoholic, with nuances of tropical fruits, pineapple, apple and cider and rum
Mosciano, Gerard, (2009)
Flavor Type: alcoholic
alcoholic solvent fusel rummy egg nog whiskey green fruity guava apple
Taste Description: at 20.00 ppm. alcoholic solvent like, fusel notes of rum, egg nogg and whiskey, green fruity nuances of guava and apple
Mosciano, Gerard, (2009)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Alfrebro
3-HEXANOL NATURAL
Odor: Alcoholic, Ethereal, Medicinal
Beijing Lys Chemicals
3-Hexanol
DeLong Chemicals America
3-Hexanol
M&U International
3-HEXANOL, Kosher
Nagar Haveli Perfumes & Aromatics
3 - Hexanol
Odor: fusel, green, solventy alcoholic, with nuances of tropical fruits, pineapple, apple and cider and rum
Penta International
3-HEXANOL
Reincke & Fichtner
3-Hexanol
Santa Cruz Biotechnology
For experimental / research use only.
3-Hexanol
Sigma-Aldrich
3-Hexanol, ≥97%
Odor: alcohol; medicinal; ethereal
Certified Food Grade Products
Synerzine
3-Hexanol
TCI AMERICA
For experimental / research use only.
3-Hexanol >98.0%(GC)
WholeChem
3-Hexanol
 
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
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
 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
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
 
References:
 hexan-3-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:623-37-0
Pubchem (cid):12178
Pubchem (sid):134976948
Pherobase:View
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31493
FooDB:FDB008073
Export Tariff Code:2905.19.9090
Haz-Map:View
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
amber
acetoxymethyl isolongifolene
FR
formoxymethyl isolongifolene
FR
hydroxymethyl isolongifolene 50% in dpg
FR
balsamic
sclareol
FL/FR
chocolate
2-
methyl butyraldehyde
FL/FR
floral
petitgrain oil paraguay
FL/FR
fruity
ethyl isobutyrate
FL/FR
green
magnolia flower oil
FL/FR
herbal
bergamot mint herb oil
FR
clary acetate
FR
clary propyl acetate
FR
clary sage resin america
FR
costmary oil (chrysanthemum balsamita)
FR
herbal carene
FR
ocimene oxirane
FR
For Flavor
No flavor group found for these
ethanol
FL
magnolia flower oil
FL/FR
ethereal
ethereal
ethyl isobutyrate
FL/FR
fusel
2-
methyl butyraldehyde
FL/FR
herbal
petitgrain oil paraguay
FL/FR
woody
sclareol
FL/FR
 
Potential Uses:
FRfloral
FLfruit tropical fruit
FRherbal
FRhyacinth
 
Occurrence (nature, food, other):note
 apricot fruit
Search Trop Picture
 banana fruit
Search Trop Picture
 cheese parmesan cheese
Search PMC Picture
 chicken cooked chicken
Search PMC Picture
 clary sage oil greece @ 0.15%
Data GC Search Trop Picture
 cognac
Search PMC Picture
 cranberry fruit
Search Trop Picture
 currant black currant fruit
Search Trop Picture
 grapefruit juice
Search Trop Picture
 papaya fruit
Search Trop Picture
 pepper bell pepper fruit
Search Trop Picture
 pineapple fruit
Search Trop Picture
 safflower flower
Search Trop Picture
 
Synonyms:
 ethyl N-propyl carbinol
 ethyl propyl carbinol
 hexan-3-ol
3-hexyl alcohol
 

Articles:

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.
PubMed:Synthetic cis-jasmone exposure induces wheat and barley volatiles that repel the pest cereal leaf beetle, Oulema melanopus L.
PubMed: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.
PubMed:Selective hydroxylation of alkanes by an extracellular fungal peroxygenase.
PubMed:Inhibition of MMPs by alcohols.
PubMed:Synthesis of conformationally locked L-deoxythreosyl phosphonate nucleosides built on a bicyclo[3.1.0]hexane template.
PubMed:Dependence of the enantioselectivity on reversion of layer directions in cholamide inclusion compounds.
PubMed:[Identification of volatiles from field cotton plant under different induction treatments].
PubMed:Purification and characterization of alcohol dehydrogenase reducing N-benzyl-3-pyrrolidinone from Geotrichum capitatum.
PubMed:Reliability of fibres in solid-phase microextraction for routine analysis of the headspace of aromatic and medicinal plants.
PubMed:Solid-phase microextraction: investigation of the metabolism of substances that may be abused by inhalation.
PubMed: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.
PubMed:Synthesis and biological activity of the four stereoisomers of 4-methyl-3-heptanol: main component of the aggregation pheromone of Scolytus amygdali.
PubMed:Pharmaco attributes of dioleoylphosphatidylethanolamine/cholesterylhemisuccinate liposomes containing different types of cleavable lipopolymers.
PubMed:Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase.
PubMed:A comparison of lipase-catalysed ester and lactone synthesis in low-water systems: analysis of optimum water activity.
PubMed:Functional Cyp2e1 is required for substantial in vivo formation of 2,5-hexanedione from n-hexane in the mouse.
PubMed:An investigation into the role of rat skeletal muscle as a site for xenobiotic metabolism using microsomes and isolated cells.
PubMed:Metabolism of n-hexane by rat liver and extrahepatic tissues and the effect of cytochrome P-450 inducers.
PubMed:Alkoxy Radical Isomerization Products from the Gas-Phase OH Radical-Initiated Reactions of 2,4-Dimethyl-2-pentanol and 3,5-Dimethyl-3-hexanol.
PubMed:Crystallization and preliminary X-ray study of Agkistrodon halys blomhoffii phospholipase A2 complexed with a specific inhibitor.
PubMed:Synthesis, configuration, and evaluation of two conformationally restrained analogues of phencyclidine.
PubMed:The relevance of 4,5-dihydroxy-2-hexanone in the excretion kinetics of n-hexane metabolites in rat and man.
PubMed:Rat lung and liver microsomal cytochrome P-450 isozymes involved in the hydroxylation of n-hexane.
PubMed:Methodological investigations on the determination of n-hexane metabolites in urine.
PubMed:Analysis of n-hexane, 2-hexanone, 2,5-hexanedione, and related chemicals by capillary gas chromatography and high-performance liquid chromatography.
PubMed:Selective inhibition by chloramphenicol of cytochrome P-450 isozymes in rat lung and liver involved in the hydroxylation of n-hexane.
PubMed:Position specificity in n-hexane hydroxylation by two forms of cytochrome P-450 in rat liver microsomes.
PubMed:Urinary excretion of n-hexane metabolites. A comparative study in rat, rabbit and monkey.
PubMed:Phthalate esters I: Effects on cytochrome P-450 mediated metabolism in rat liver and lung, serum enzymatic activities and serum protein levels.
PubMed:Experimental neurotoxicity and urinary metabolites of the C5-C7 aliphatic hydrocarbons used as glue solvents in shoe manufacture.
PubMed:Regio-selectivity of purified forms of rabbit liver microsomal cytochrome P-450 in the metabolism of benzo(a)pyrene, n-hexane and 7-ethoxyresorufin.
PubMed:Regulation of primary alkylsulfatase induction in Pseudomonas C12B: concentration-dependent stimulation-inhibition by exogenous UTP and sodium acetate and inhibition by 1-hexanol.
PubMed:The specificities and configurations of ternary complexes of yeast and liver alcohol dehydrogenases.
PubMed: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.
PubMed:Physiological economy of darstine, 5-methyl-4-phenyl-1-(piperidyl)-3-hexanol methobromide, visceral anticholinergic agent.
 
Notes:
3-Hexanol occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor. (Wikipedia)
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