CAS 27301-54-8 3-Pentyn-2-ol (HCID 141344)

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Basic information

CAS: 27301-54-8
Standard SMILES: CC#CC(C)O
InChIKey: HJFRLXPEVRXBQZ-UHFFFAOYSA-N
Molecular formula: C5H8O
Average molar mass: 84.12 g/mol
Monoisotopic mass: 84.05751488

Names & identifiers

Preferred name: 3-Pentyn-2-ol
IUPAC: pent-3-yn-2-ol
English name: 3-PENTYN-2-OL
Molecular formula: C5H8O
Molecular weight: 84.12

Names & synonyms

3-Pentyn-2-ol58072-60-9RefChem:95284626-906-1pent-3-yn-2-ol27301-54-8MFCD00046652CMLDBU000002471-methyl-2-butyn-1-ol2-Pentyn-4-olSCHEMBL83483SCHEMBL127009

Show more names

SCHEMBL445769SCHEMBL614606DTXSID509500263-Pentyn-2-ol, >=98.0% (GC)DA-23259SY318744CS-0264164JL-003-123

Database identifiers

CAS: 27301-54-8、58072-60-9
PubChem CID: 141344
DTXSID: DTXSID50950026
EC Number: 626-906-1、854-387-3
Nikkaji: J377.280B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 82.6

Physicochemical properties

Boiling point: 50 · 50-55 °C(Press: 16 Torr)
Density: 0.904 g/cm3 · 0.904 g/cm3
pka: 13.21 · 13.21±0.20(Predicted)
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 6 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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Hazard information

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (100%)

Safety data

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