4-Hydroxycyclopent-2-en-1-one

HCID 4169160CAS 61305-27-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1C=CC(O)C1
InChIKey: DHNDDRBMUVFQIZ-UHFFFAOYSA-N
Molecular formula: C5H6O2
Average molar mass: 98.1 g/mol

Names & identifiers

Preferred name: 4-Hydroxycyclopent-2-en-1-one
IUPAC: 4-hydroxycyclopent-2-en-1-one
English name: AKOS BB-9928
Molecular formula: C5H6O2
Molecular weight: 98.1

Names & synonyms

61305-27-94-hydroxycyclopent-2-en-1-one4-HYDROXYCYCLOPENT-2-ENONEAKOS BB-99284-Hydroxy-2-cyclopenten-1-one2-Cyclopenten-1-one, 4-hydroxy-MFCD090350554-Hydroxy-cyclopent-2-enoneracemic 4-hydroxycyclopentenoneAMY1807DHNDSCHEMBL727479

Show more names

4-Oxo-2-cyclopenten-1-ol4-hydroxycyclopent-2-eNAne4-hydroxycyclopent-2-en-1-one - [H24532]4-Hydroxy-2-cyclopenten-1-one, 4-Oxo-2-cyclopenten-1-ol

SCHEMBL11179705AKOS004121068AKOS017345043FH71395SB22965SB44691(+/-)-4-Hydroxycyclopent-2-en-1-oneDA-39357

Database identifiers

CAS: 61305-27-9
PubChem CID: 4169160
EC Number: 623-328-1
Nikkaji: J431.720C

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 115

Physicochemical properties

Boiling point: 243.7 · 243.7±39.0 °C(Predicted)
Density: 1.1623 g/mL · 1.1623 g/mL at 25 °C
refractive index: 20 · n20/D 1.5078
Flash point: 110 °C · 110 °C
storage temp.: -20 °C, · -20°C, stored under nitrogen
pka: 12.95 · 12.95±0.20(Predicted)
form: liquid
color: Colourless
InChI: InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-2,4,6H,3H2
InChIKey: DHNDDRBMUVFQIZ-UHFFFAOYSA-N
SMILES: C1(=O)CC(O)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 36 · 36-26
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.