5-Methyl-4-oxohexanoic acid
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Basic information
- CAS
41654-04-0- Standard SMILES
CC(C)C(=O)CCC(=O)O- InChIKey
GQWLYLDUDAANSJ-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Overview
5-methyl-4-oxohexanoic acid has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- 5-Methyl-4-oxohexanoic acid
- IUPAC
- 5-methyl-4-oxohexanoic acid
- English name
- 5-methyl-4-oxo-hexanoic acid
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
5-METHYL-4-OXOHEXANOIC ACID41654-04-05-METHYL-4-OXO-HEXANOIC ACIDHexanoic acid, 5-methyl-4-oxo-UNII-GU2B5382AF4-Oxo-5-methylhexanoic acidGU2B5382AFNSC-331769DTXSID60194474NSC 3317695-methyl-4-oxohexanoateRefChem:103151
Show more names
5-Methyl-4-oxo-hexanoic acid 5-Methyl-4-oxo-hexanoic acid5-Methyl-4-oxo-hexanoic acid5-Methyl-4-oxo-hexanoic acid
DTXCID70116965MFCD00154360NSC331769SCHEMBL463465GQWLYLDUDAANSJ-UHFFFAOYSA-NAKOS008901085DB-032177CS-0367097
Database identifiers
- CAS
41654-04-0- PubChem CID
- 38934
- DTXSID
DTXSID60194474- UNII
- GU2B5382AF
- Nikkaji
- J461.138A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- FDA UNII
- 2 B5382AF · GU2B5382AF
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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