3-HEPTANOL

3-HEPTANOL Basic information
Product Name:3-HEPTANOL
Synonyms:ALCOHOL C7;FEMA 3547;ETHYL N-BUTYLCARBINOL;DL-3-HEPTANOL;BUTYL ETHYL CARBINOL;3-Hydroxyheptane;3-HEPTYL ALCOHOL;(+/-)-3-HEPTANOL
CAS:589-82-2
MF:C7H16O
MW:116.2
EINECS:209-661-1
Product Categories:
Mol File:589-82-2.mol
3-HEPTANOL Structure
3-HEPTANOL Chemical Properties
Melting point -70°C
Boiling point 66 °C/20 mmHg (lit.)
density 0.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.)
FEMA 3547 | 3-HEPTANOL
refractive index n20/D 1.421(lit.)
Fp 130 °F
storage temp. 2-8°C
solubility Chloroform, Methanol (Sparingly)
pka15.31±0.20(Predicted)
form neat
color Colorless to Almost colorless
Odorat 1.00 % in dipropylene glycol. powerful herbal
Odor Typeherbal
Water Solubility 3.984g/L(25 ºC)
JECFA Number286
BRN 1719067
LogP2.29
CAS DataBase Reference589-82-2(CAS DataBase Reference)
EPA Substance Registry System3-Heptanol (589-82-2)
Safety Information
Hazard Codes Xn
Risk Statements 22
Safety Statements 23-24/25
RIDADR UN 1987 3/PG 3
WGK Germany 3
RTECS MJ3150000
HS Code 2905.19.9090
HazardClass 3
PackingGroup III
toxicityThe acute oral LD50 was reported as 4.3 g/kg and 6 g/kg in mice and as 3.25 g/kg in rats . The acute dermal LD50 in rabbits was reported as > 5 g/kg . The acute inhalation LC 50 in mice was reported as 6.6 mg/litre
MSDS Information
ProviderLanguage
SigmaAldrich English
3-HEPTANOL Usage And Synthesis
Description3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
Chemical Properties3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste.
Chemical PropertiesColorless, oily liquid
OccurrenceReported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)
UsesFlotation frother, solvent and diluent in organic coatings, intermediates.
Uses3-Heptanol can be used:
  • As a solvent to form microenvironments around single-walled carbon nanotubes.
  • To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCα?isoform.
  • As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.

DefinitionChEBI: Heptan-3-ol is a secondary alcohol.
PreparationBy catalytic hydrogenation of ethyl-n-butyl ketone.
Aroma threshold values240 to 410 ppb.
Synthesis Reference(s)The Journal of Organic Chemistry, 30, p. 3760, 1965 DOI: 10.1021/jo01022a038
Synthetic Communications, 26, p. 1065, 1996 DOI: 10.1080/00397919608003713
General Description3-Heptanol is the main biotransformation product of n-heptane.
HazardToxic by ingestion. Moderate fire risk.
Biochem/physiol ActionsOdor at 1.0%
MetabolismIn the rabbit, heptan-l-ol is metabolized partly by direct conjugation with glucuronic acid to form an ether glucuronide and mainly by oxidation to the carboxylic acid, which either undergoes further oxidation to CO2 or forms an ester glucuronide
3-HEPTANOL Preparation Products And Raw materials
Raw materials3-Heptanone-->1-HEPTEN-3-OL-->2-Ethylhexanoic acid-->2-ETHYLHEXANAL-->3-Heptanol, 3-formate-->4-HEPTANOL-->Isopropyl alcohol-->Heptane
Preparation Products3-Heptanone-->2-Heptanone
4-tert-Butylcyclohexanol ISOPULEGYL ACETATE DL-Menthol (-)-DIHYDROCARVYL ACETATE 2,3-DIMETHYLCYCLOHEXANOL 1-CYCLOHEXYL-1-PROPANOL (-)-MENTHOXYACETIC ACID L-MENTHYL ACETATE 2-TERT-BUTYLCYCLOHEXANOL 2,6-DIMETHYLCYCLOHEXANOL AURORA KA-477 4-Methylcyclohexanol TRICYCLOHEXYLMETHANOL DL-ISOPINOCAMPHEOL 2-Methylcyclohexanol 2-CARBOMETHOXYCYCLOHEXANOL 2-ETHYLCYCLOHEXANOL DICYCLOHEXYLMETHANOL

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