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

1-hexanol, 4-methyl-

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CAS Number: 818-49-5Picture of molecule3D/inchi
FDA UNII: Search
Nikkaji Web:J99.928H
XlogP3-AA:2.10 (est)
Molecular Weight:116.20372000
Formula:C7 H16 O
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
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
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 172.00 to 174.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure:0.407000 mmHg @ 25.00 °C. (est)
Flash Point: 143.00 °F. TCC ( 61.80 °C. ) (est)
logP (o/w): 2.211 (est)
Soluble in:
 water, 4089 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor Description:sweaty
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
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
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:
natural substances and extractives
Recommendation for 4-methyl-1-hexanol usage levels up to:
 not for fragrance use.
Recommendation for 4-methyl-1-hexanol flavor usage levels up to:
 not for flavor use.
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 :98346
National Institute of Allergy and Infectious Diseases:Data
Leffingwell:Chirality or Article
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):98346
Pubchem (sid):135056873
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
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
 nicotiana suaveolens
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 nicotiana sylvestris
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 nicotiana tomentosiformis
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 tobacco aztec tobacco
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 tobacco jasmin tobacco
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 hexan-1-ol, 4-methyl-
1-hexanol, 4-methyl-
4-methyl hexan-1-ol
4-methyl hexanol


PubMed:Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from Candida antarctica.
PubMed:Transformation of (±)-lavandulol and (±)-tetrahydrolavandulol by a fungal strain Rhizopus oryzae.
PubMed:Chemical constituents from Aphanamixis grandifolia.
PubMed:Pathway for the biosynthesis of 4-methyl-1-hexanol volatilized from petal tissue of Nicotiana sylvestris.
PubMed:Characterization and synthesis of volatile compounds from the defensive secretions of some "daddy longlets" (Arachnida: Opiliones: Leiobunum spp.).
Flavouring compound [Flavornet]
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