Pentanal, 3-oxo-

HCID 12179

Notes Reactions

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Basic information

CAS: 623-38-1
Standard SMILES: CCC(=O)CC=O
InChIKey: ZNNXJRURXWWGLN-UHFFFAOYSA-N
Molecular formula: C5H8O2
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.05242949

Names & identifiers

Preferred name: Pentanal, 3-oxo-
IUPAC: 3-oxopentanal

Names & synonyms

Pentanal, 3-oxo-623-38-1DTXSID20211358RefChem:368032DTXCID201338493-oxopentanal1,3-PENTANEDIONE3,5-pentanedione1,3 pentadione3-OxopentanalDISCONTINUEDSCHEMBL942047SCHEMBL1178565

Show more names

SCHEMBL5253956SCHEMBL8807181ZNNXJRURXWWGLN-UHFFFAOYSA-N

Database identifiers

CAS: 623-38-1
PubChem CID: 12179
DTXSID: DTXSID20211358
Nikkaji: J486.477H

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 76

Related reactions

2 records

New reaction record

HRID 184180As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 2395722As reactantuspto-grants-1996_02

Compound notes

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