3-heptanol

butyl ethyl carbinol

CAS: 589-82-2 C7 H16 O MW: 116.20372000 herbal

Identification

Name3-heptanol
IUPACheptan-3-ol
CAS Number589-82-2
EINECS209-661-1
FDA UNII12YBT48HMK
Molecular FormulaC7 H16 O
Molecular Weight116.20372000
MDL NumberMFCD00004586
Nikkaji NumberJ54.004H
Beilstein1719067
CoE Number544
XlogP32.20 (est)

Regulatory

JECFA Food Flavoring286 3-heptanol
DG SANTE Food Flavourings02.044 heptan-3-ol
FEMA Number3547
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)589-82-2 ; 3-HEPTANOL
FDA RegulationFDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION

Physical Properties

Appearance colorless clear oily liquid (est)
Assay 98.00 to 100.00 sum of isomers
Food Chemicals Codex Listed No
Specific Gravity 0.82000 to 0.82300 @ 20.00 °C.
Pounds per Gallon - (est). 6.831 to 6.856
Refractive Index 1.42000 to 1.42300 @ 20.00 °C.
Boiling Point 66.00 °C. @ 20.00 mm Hg, 157.00 °C. @ 750.00 mm Hg
Vapor Pressure 1.028000 mmHg @ 25.00 °C. (est)
Flash Point 130.00 °F. TCC ( 54.44 °C. )
logP (o/w) 2.240
Soluble in alcohol
Insoluble in water

Cosmetic Information

CosIngcosmetic data
Cosmetic Usesperfuming agents

Organoleptic Properties

Odor Description at 1.00 % in dipropylene glycol.

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityoral-rat LD50 1870 mg/kg
Dermal Toxicityskin-rabbit LD50 4360 ul/kg
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavor and fragrance agents
RIFM Fragrance Material Safety AssessmentSearch
Recommendation for 3-heptanol usage levels up to0.2000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.12 (μg/capita/day)
Structure ClassII
baked goods-
beverages(nonalcoholic)-
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum-
condiments / relishes-
confectionery froastings-
egg products-
fats / oils-
fish products-
frozen dairy-
fruit ices-
gelatins / puddings-
granulated sugar-
gravies-
hard candy-
imitation dairy-
instant coffee / tea-
jams / jellies-
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-

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Potential Uses

FR butter FR herbal

Natural Occurrence

banana fruit beef cooked beef PMC brandy PMC butter PMC coffee PMC cognac PMC cranberry fruit malt PMC papaya fruit peppermint leaf peppermint oil potato rugula herb spearmint oil strawberry wild strawberry fruit tea leaf

Synonyms

butyl ethyl carbinol N- butyl ethyl carbinol ethyl butyl carbinol heptan-3-ol 3- heptanol natural 3- hydroxyheptane PubMed: Cell differentiation mediated by co-culture of human umbilical cord blood stem cells with murine hepatic cells. PubMed: Communication: Supramolecular structures in monohydroxy alcohols: Insights from shear-mechanical studies of a systematic series of octanol structural isomers. PubMed: Whole-cell double oxidation of n-heptane. PubMed: Broadband dynamics in neat 4-methyl-3-heptanol and in mixtures with 2-ethyl-1-hexanol. PubMed: How do high pressures change the Debye process of 4-methyl-3-heptanol? PubMed: Debye relaxation and 250 K anomaly in glass forming monohydroxy alcohols. PubMed: Watching hydrogen-bonded structures in an alcohol convert from rings to chains. PubMed: Antifibrotic activity of diarylheptanoids from Betula platyphylla toward HSC-T6 cells. PubMed: Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from Candida antarctica. PubMed: Gold(I)-catalysed cycloisomerisation of 1,6-cyclopropene-enes. PubMed: Sesquiterpenoids and diarylheptanoids from Nidus vespae and their inhibitory effects on nitric oxide production. PubMed: Effects of triazole derivatives on strigolactone levels and growth retardation in rice. PubMed: Inhibition of MMPs by alcohols. PubMed: Diarylheptanoids from the Rhizomes of Curcuma kwangsiensis. PubMed: A new lead chemical for strigolactone biosynthesis inhibitors. PubMed: A new diarylheptanoid glycoside from the stem bark of Alnus hirsuta and protective effects of diarylheptanoid derivatives in human HepG2 cells. PubMed: Antimicrobial activities of components of the glandular secretions of leaf cutting ants of the genus Atta. PubMed: Detection of fungal development in closed spaces through the determination of specific chemical targets. PubMed: [(1S,2S,3R,4R)-3-Hydr-oxy-4,7,7-tri-methyl-bicyclo-[2.2.1]heptan-2-yl]methyl[(E)-3-(trimethyl-silyl)prop-2-enyl]selen-onium bromide. PubMed: Contribution to the Detection and Identification of Oxidation Metabolites of Nonylphenol in Sphingomonas sp. strain TTNP3. PubMed: Can the pi-facial selectivity of solvation be predicted by atomistic simulation? PubMed: Identification of centrolobol as the platyphylloside metabolite responsible for the observed effect on in vitro digestibility of hay. PubMed: Junctional and nonjunctional effects of heptanol and glycyrrhetinic acid derivates in rat mesenteric small arteries. PubMed: Synthesis and biological activity of the four stereoisomers of 4-methyl-3-heptanol: main component of the aggregation pheromone of Scolytus amygdali. PubMed: Degradation of the radioactive and non-labelled branched 4(3',5'-dimethyl 3'-heptyl)-phenol nonylphenol isomer by sphingomonas TTNP3. PubMed: Solvent effect on ion-pair extraction of 2-(2-pyridylazo)-1-naphthol-4-sulfonate anion with solvated hydroxonium ion using alcohols and 1-octanol/octane mixed solvents. PubMed: Intramolecular homolytic substitution at selenium: synthesis of novel selenium-containing vitamin E analogues. PubMed: Isolation and structure elucidation of new PKCalpha inhibitors from Pinus flexilis. PubMed: Platyphylloside: Metabolism and digestibility reductionin vitro. PubMed: [Exposure to glues containing technical heptane: a clinical and electrophysiological study]. PubMed: Variation with caste of the mandibular gland secretion in the leaf-cutting antAtta sexdens rubropilosa. PubMed: Narcotic alkylating agents: synthesis, structure and biological activities. PubMed: Identification of the n-heptane metabolites in rat and human urine. PubMed: Components of moribund American elm trees as attractants to elm bark beetles,Hylurgopinus rufipes andScolytus multistriatus. PubMed: Identification of volatile metabolites of inhaled n-heptane in rat urine. PubMed: Effect of multilure and its components on parasites ofScolytus multistriatus (Coleoptera: Scolytidae). PubMed: Effects of multilure components on twig-crotch feeding by European elm bark beetles. PubMed: Structure-activity correlations among analogs of 4-methyl-3-heptanol, a pheromone component of the european elm bark beetle (Scolytus multistriatus). PubMed: Field response of the dutch elm disease vectors,Scolytus multistriatus (Marsham) andS. scolytus (F.) (Coleoptera: Scolytidae) to 4-methyl-3-heptanol baits containing α-, β-,δ-, or δ-multistriatin. PubMed: Response ofScolytus multistriatus (Coleoptera: Scolytidae) to α- and δ-multistriatin in Switzerland. PubMed: Electroantennogram responses ofScolytus multistriatus (Coleoptera: Scolytidae) to its pheromone components and to associated compounds. PubMed: Responses of the olfactory receptors ofScolytus scolytus (F.) (Coleoptera: Scolytidae) to the stereoisomers of 4-methyl-3-heptanol. PubMed: Isotope dilution technique for the estimation of l-alpha-[2-3H]-acetylmethadol and its metabolites in biological samples. PubMed: Extraction method and thin-layer chromatographic system for the determination of alpha-l-acetylmethadol and metabolites in biological fluids. PubMed: Rapid TLC determination of methadyl acetate and some in vitro metabolites. PubMed: The action of 267C (1-(1-piperidyl)-6-methyl-3-phenyl-3-heptanol hydrochloride) in Parkinson's disease.