4-Methyl-1-penten-3-ol

HCID 20929

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Basic information

CAS: 4798-45-2
Standard SMILES: C=CC(O)C(C)C
InChIKey: SZKVYEHTIWILMA-UHFFFAOYSA-N
Molecular formula: C6H12O
Average molar mass: 100.16 g/mol
Monoisotopic mass: 100.088815

Names & identifiers

Preferred name: 4-Methyl-1-penten-3-ol
IUPAC: 4-methylpent-1-en-3-ol
English name: 4-Methyl-1-penten-3-ol
Molecular formula: C6H12O
Molecular weight: 100.16

Names & synonyms

4-METHYL-1-PENTEN-3-OL4-methylpent-1-en-3-olDTXSID60875630RefChem:524944DTXCID801013751870-235-94798-45-21-Penten-3-ol, 4-methyl-MFCD00039848NSC954124-Methyl-1-penten-3-ol #SCHEMBL2608974

Show more names

1-Isopropyl-2-propene-1-ol3-HYDROXY-4-METHYL-1-PENTENE

SCHEMBL2986761SCHEMBL5156423SCHEMBL75644014-?Methyl-?1-?penten-?3-?olNSC 95412NSC-95412AKOS006271480SY503875

Database identifiers

CAS: 4798-45-2
PubChem CID: 20929
DTXSID: DTXSID60875630
EC Number: 870-235-9
Nikkaji: J126.098G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 57.2

Physicochemical properties

Melting point: 22.55 °C · 22.55°C (estimate)
Boiling point: 152.63 °C · 152.63°C (estimate)
Density: 0.8489 · 0.8489 (estimate)
refractive index: 1.4289 · 1.4289 (estimate)
pka: 14.36 · 14.36±0.20(Predicted)
Water Solubility: 29.69 g/L · 29.69g/L(25 ºC)
LogP: 1.39 · 1.390 (est)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 315 · H315-H226-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

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

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H315-H226-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P