CAS 600-36-2 2,4-Dimethyl-3-pentanol (HCID 11752)

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Basic information

CAS: 600-36-2
Standard SMILES: CC(C)C(O)C(C)C
InChIKey: BAYAKMPRFGNNFW-UHFFFAOYSA-N
Molecular formula: C7H16O
Average molar mass: 116.2 g/mol
Monoisotopic mass: 116.12011513

Names & identifiers

Preferred name: 2,4-Dimethyl-3-pentanol
IUPAC: 2,4-dimethylpentan-3-ol
English name: 2,4-Dimethyl-3-pentanol
Molecular formula: C7H16O
Molecular weight: 116.2

Names & synonyms

2,4-DIMETHYL-3-PENTANOL2,4-Dimethylpentan-3-olDiisopropylcarbinolDiisopropylmethanol3-Pentanol, 2,4-dimethyl-2,4-Dimethyl-3-hydroxypentaneNSC 8696EINECS 209-993-7UNII-N54K81P01FN54K81P01FNSC-8696DIISOPROPYLMETHYL ALCOHOL

Show more names

2,4-dimethyl-3-pentano2-4-Dimethyl-pentanol-32,4-dimethylpentyl-3-ol2,4-dimethyl-pentan-3-ol2,4-Dimethylpentane-3-ol

DTXSID90220752,4-DIMETHYL-3-PENTYL ALCOHOL2,4Dimethylpentan3olRefChem:825053Pentanol, 2,4dimethyl2,4Dimethyl3hydroxypentaneDTXCID302075UN1987

Database identifiers

CAS: 600-36-2
PubChem CID: 11752
DTXSID: DTXSID9022075
ChEMBL: CHEMBL2260956
UNII: N54K81P01F
EC Number: 209-993-7
Nikkaji: J95.491H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 49.4

Experimental & physicochemical properties

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

LogP2.31

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -70 °C · -70°C
Boiling point: 139 · 139-140 °C (lit.)
Density: 0.829 g/mL · 0.829 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.425(lit.)
Flash point: 99 °F · 99 °F
storage temp.: Store at room temperature
pka: 15.04 · 15.04±0.20(Predicted)
form: clear liquid
color: Colorless to Almost colorless

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2,4-Dimethyl-3-pentanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

Causes optic nerve neuropathy in 26-week intermittent inhalation studies (mammal species not specified); Causes other degenerative changes in brain and other changes in liver and kidney in 26-week intermittent oral studies of rabbits; [RTECS] An irritant; [Alfa Aesar MSDS] See Methyl alcohol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: SA6660000
ridadr: UN 1987 3/PG 3
hs_code

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Pentanol, 2,4-dimethyl-: ACTIVE

Applications

Uses2,4-Dimethyl-3-pentanol was used as a proton source in the diastereoselective coupling with 2-substituted acrylate derivatives. It was used in the polymerization of 1,1′-(1,3-phenylene) diethanol (1,3-diol) and diisopropyl adipate.