3-Octanol (HCID 11527)

Overview

Octan-3-ol is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a pheromone, a flavouring agent, a plant metabolite and a human metabolite. It is a secondary alcohol and an octanol.

Names & identifiers

Preferred name: 3-Octanol
IUPAC: octan-3-ol
English name: 3-Octanol
Molecular formula: C8H18O
Molecular weight: 130.23

Names & synonyms

3-OCTANOLOctan-3-ol589-98-01-EthylhexanolEthylamylcarbinolAmyl ethyl carbinolAmylethylcarbinolEthyl-n-amylcarbinolOctanol-3Ethyl amyl carbinolD-n-Octanol20296-29-1

Show more names

FEMA 3581OCTANOL,3-3-OCTANOL 99%3-HYDROXYOCTANE3-OCTYL ALCOHOL(+/-)-3-OCTANOLN-AMYLETHYLCARBINOL

dl-3-Octanoln-Octan-3-ol3-Octanol (natural)Ethylhexyl alcoholFEMA No. 3581(1)-Octan-3-olEINECS 209-667-4EINECS 243-713-4

Database identifiers

CAS: 20296-29-1、22658-92-0、29063-28-3、589-98-0
PubChem CID: 11527
DTXSID: DTXSID10862252
ChEMBL: CHEMBL487998
ChEBI: CHEBI:80945
UNII: 73DZ0U3U1E
EC Number: 209-667-4、243-713-4
Nikkaji: J43.433G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 52.5

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

FragrancesFragrance Ingredient (3-Octanol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.817-0.824

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

soluble in alcohol, ether; insoluble in water

(in ethanol)

Physicochemical properties

Melting point: -45 °C · -45°C
Boiling point: 174 · 174-176 °C(lit.)
Density: 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
vapor density: 4.5 · ~4.5 (vs air)
vapor pressure: 1 mm · ~1 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.426(lit.)
Flash point: 150 °F · 150 °F
JECFA Number: 291 · 291
Dielectric constant: 7.03 · 7.0300000000000002
CAS DataBase Reference: 20296 · 20296-29-1(CAS DataBase Reference)
FDA 21 CFR: 172.515 · 172.515
EWG's Food Scores: 1 · 1
FDA UNII: 73 DZ0U3U1E · 73DZ0U3U1E
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
RTECS: 855000 · RH0855000
Toxicity: 50 · rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 5.9% (98 of 1653) of reports.

Warning

H315 (93.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1653 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 96.6% (28 of 29) of all reports.

Hazard information

Regulatory Information · 4 items

Chemical: 3-Octanol

Regulation (EC) No 1831/2003 (amended)

Status: Cease Manufacture Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22691

3-Octanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and Categories · 2 items

Not Classified

Skin Irrit. 2 (93.7%)

Safety data

wgk: 2
rtecs: RH0855000
Toxicity: rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information3-Octanol: ACTIVE

Applications

UsesGB 2760-96 specifies 3-OCTANOL as a permitted edible flavoring. It is mainly used in the formulation of flavorings for cheese, mushrooms, and other similar products.

Upstream & downstream products

Upstream raw materials

3-Octanone

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Additional notes

DefinitionChEBI: Octan-3-ol is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.