(±)-Octan-3-ol

FEMA 3581 · 3-Octanol · OCTANOL,3- · DL-3-OCTANOL · 3-OCTANOL 99% · 3-HYDROXYOCTANE · 3-OCTYL ALCOHOL · (+/-)-3-OCTANOL

Identifikatoren & physikalische Daten

CAS No.	20296-29-1
Summenformel	C8H18O
Durchschnittliche Molmasse	130,23 g/mol
Monoisotopische Masse	130,1357652 g/mol
SMILES	CCCCCC(O)CC
InChIKey	NMRPBPVERJPACX-UHFFFAOYSA-N
PubChem CID	11527
ChEMBL	CHEMBL487998
ChEBI	CHEBI:80945
EC No.	209-667-4
DTXSID	DTXSID10862252
Lokaler Name	(±)-Octan-3-ol

XLogP	2,8
Polarare Oberfläche (TPSA)	20,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	5
Schwere Atome	9
Formalladung	0
Komplexität	52,5
Lipide	Fatty Acyls [FA] -> Fatty alcohols [FA05]
Duftstoffe	Fragrance Ingredient (3-Octanol) -> IFRA transparency List
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte	0.817-0.8240.818 g/mL at 25 °C(lit.)
Aromastoffe	EU Flavoring substances
Löslichkeit	soluble in alcohol, etherinsoluble in water(in ethanol)
Siedepunkt	173.00 to 175.00 °C. @ 760.00 mm Hg174 °C174-176 °C(lit.)
Schmelzpunkt	-45.00 °C. @ 760.00 mm Hg-45°C
Brechungsindex	1.425-1.429n20/D 1.426(lit.)
Physical Description	colourless liquid with a strong, oily-nutty, herbaceous odour
Dampfdichte	~4.5 (vs air)
Dampfdruck	~1 mm Hg ( 20 °C)
Flammpunkt	150 °F
JECFA Number	291
Dielektrizitätskonstante	7.0300000000000002
CAS Datenbank	20296-29-1(CAS DataBase Reference)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 5.9% (98 of 1653) of reports.WarningH315 (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.
Regulatorische Informationen	Chemical: 3-OctanolRegulation (EC) No 1831/2003 (amended)Status: Cease Manufacture Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/226913-Octanol: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories	Not ClassifiedSkin Irrit. 2 (93.7%)
Wassergefährdungsklasse (WGK)	2
RTECS-Nr.	RH0855000
R-Sätze (R)	36/37/38
Toxizität	rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36