3,6-Dimethyloctan-3-ol

ar1 · AR 1 · aprol100 · PELARGOL · FEMA 2391 · DIMETHYLOCTANOL · TETRAHYDROGERANIOL · 3,6-Dimethyloctanol

Identifikatoren & physikalische Daten

CAS No.	151-19-9
Summenformel	C10H22O
Durchschnittliche Molmasse	158,28 g/mol
Monoisotopische Masse	158,16706532 g/mol
SMILES	CCC(C)CCC(C)(O)CC
InChIKey	NPHCXUPGMINOPP-UHFFFAOYSA-N
PubChem CID	9027
EC No.	205-787-6
DTXSID	DTXSID40861834
Lokaler Name	3,6-Dimethyloctan-3-ol

XLogP	3,3
Polarare Oberfläche (TPSA)	20,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	5
Schwere Atome	11
Formalladung	0
Komplexität	101
SpringerMaterials Properties	Density
Aromastoffe	EU Flavoring substances
Schmelzpunkt	-67.5°C
Siedepunkt	98-99 °C9 mm Hg(lit.)
Dichte	0.828 g/mL at 20 °C(lit.)
Dampfdichte	5.4 (vs air)
Dampfdruck	<0.01 mm Hg ( 20 °C)
Brechungsindex	n20/D 1.436(lit.)
Flammpunkt	203 °F
pKa (Säurekonstante)	15.34±0.29(Predicted)
Farbe	A clear colourless liquid.
Geruch	at 100.00 %. fresh linalool woody blueberry sweet rose
Geruchsart	floral
Henry-Konstante	4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Kosmetik-Inhaltsstoffe Funktionen	PERFUMING
LogP (Verteilungskoeffizient)	3.485 (est)
EPA chemische Informationen	3-Octanol, 3,6-dimethyl- (151-19-9)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 8.7% (11 of 127) of reports.DangerH315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 127 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: 3-Octanol, 3,6-dimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Octanol, 3,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (91.3%)
Wassergefährdungsklasse (WGK)	1
TSCA-Inventar-Status	TSCA listed
RTECS-Nr.	RH0900000
R-Sätze (R)	36/37/38
Toxizität	Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
Gefahrensymbole	Xi
Sicherheitshinweise (S)	23-26-36

Has apparently not been reported to occur in nature.

By ethynilation of methyl ethyl ketone followed by dehydration and then hydrogenation.