(±)-Octan-3-ol

3-Octanol

HCID 11527CAS 20296-29-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CCCCCC(O)CC
InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N
Summenformel: C8H18O
Durchschnittliche Molmasse: 130,23 g/mol
Monoisotopische Masse: 130,1357652

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 3-Octanol
IUPAC: octan-3-ol
Lokaler Name: (±)-Octan-3-ol
Englischer Name: 3-Octanol
Summenformel: C8H18O
Molmasse: 130.23

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 52,5

Experimentelle und physikochemische Eigenschaften

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 Einträge

soluble in alcohol, ether; insoluble in water

(in ethanol)

Physikochemische Eigenschaften

Schmelzpunkt: -45 °C · -45°C
Siedepunkt: 174 · 174-176 °C(lit.)
Dichte: 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
Dampfdichte: 4.5 · ~4.5 (vs air)
Dampfdruck: 1 mm · ~1 mm Hg ( 20 °C)
Brechungsindex: 20 · n20/D 1.426(lit.)
Flammpunkt: 150 °F · 150 °F
JECFA Number: 291 · 291
Dielectric constant: 7.03 · 7.0300000000000002
CAS Datenbank: 20296 · 20296-29-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

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 Einträge

Not Classified

Skin Irrit. 2 (93.7%)

Sicherheitsdaten

wgk: 2
RTECS-Nr.: RH0855000
risk_code: 36/37/38
Toxizität: rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
hazard_code: Xi
safety_code: 26-36