3,6-Dimethyl-3-octanol

HCID 9027

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Basic information

CAS: 151-19-9
Standard SMILES: CCC(C)CCC(C)(O)CC
InChIKey: NPHCXUPGMINOPP-UHFFFAOYSA-N
Molecular formula: C10H22O
Average molar mass: 158.28 g/mol
Monoisotopic mass: 158.16706532

Names & identifiers

Preferred name: 3,6-Dimethyl-3-octanol
IUPAC: 3,6-dimethyloctan-3-ol
English name: 3,7-Dimethyl-1-octanol
Molecular formula: C10H22O
Molecular weight: 158.28

Names & synonyms

3,6-DIMETHYL-3-OCTANOL151-19-93-Octanol, 3,6-dimethyl-Aprol 100NSC 5613EINECS 205-787-6AI3-23412DTXSID40861834RefChem:91773DTXCID00810702NPHCXUPGMINOPP-UHFFFAOYSA-N3,6-Dimethyloctan-3-ol

Show more names

ar1aprol100PELARGOLFEMA 2391DIMETHYLOCTANOLTETRAHYDROGERANIOL3,6-DimethyloctanolDIHYDROCITRONENELLOL3,7-DIMETHYL OCTANOL

AR 13,6-Dimethyl-octan-3-olAR-13-Octanol,6-dimethyl-SCHEMBL295787NSC5613NSC-5613AKOS006275341

Database identifiers

CAS: 151-19-9
PubChem CID: 9027
DTXSID: DTXSID40861834
EC Number: 205-787-6
Nikkaji: J100.870F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 101

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: -67.5 °C · -67.5°C
Boiling point: 98 · 98-99 °C9 mm Hg(lit.)
Density: 0.828 g/mL · 0.828 g/mL at 20 °C(lit.)
vapor density: 5.4 · 5.4 (vs air)
vapor pressure: 0.01 mm · <0.01 mm Hg ( 20 °C)
FLAVIS Number: 2.147 · 02.147 | 3,6-Dimethyloctan-3-ol
refractive index: 20 · n20/D 1.436(lit.)
Flash point: 203 °F · 203 °F
pka: 15.34 · 15.34±0.29(Predicted)
color: A clear colourless liquid.
Odor: 100 % · at 100.00 %. fresh linalool woody blueberry sweet rose
Odor Type: floral
Henry's Law Constant: 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions: PERFUMING
LogP: 3.485 · 3.485 (est)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 3 · 3-Octanol, 3,6-dimethyl- (151-19-9)
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 411 · H411-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: 23 · 23-26-36
WGK Germany: 1 · 1
RTECS: 900000 · RH0900000
TSCA: TSCA listed
Toxicity: 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 8.7% (11 of 127) of reports.

Danger

H315 (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.

Hazard information

Regulatory Information · 3 items

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 CategoriesSkin Irrit. 2 (91.3%)

Safety data

wgk: 1
tsca: TSCA listed
rtecs: RH0900000
Toxicity: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi
safety_code: 23-26-36
Hazard statements: H411-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P