5-(3-Methylphenyl)-5-oxovaleric acid
Basic information
- CAS
36978-51-5- Standard SMILES
Cc1cccc(C(=O)CCCC(=O)O)c1- InChIKey
GSOIUFKUQPXOKP-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 5-(3-Methylphenyl)-5-oxovaleric acid
- IUPAC
- 5-(3-methylphenyl)-5-oxopentanoic acid
- English name
- 5-(3-METHYLPHENYL)-5-OXOVALERIC ACID
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
5-(3-Methylphenyl)-5-oxovaleric acid36978-51-55-(3-methylphenyl)-5-oxopentanoic acid5-Oxo-5-(m-tolyl)pentanoic acidMFCD01320044SCHEMBL27434195-Oxo-5-(m-tolyl)pentanoicacidDTXSID103749863-Methyl-d-oxobenzenepentanoic acid5-(m-tolyl)-5-oxo-pentanoic acidAKOS016022429F022985
Show more names
3-Methyl-δ-oxobenzenepentanoic acidBenzenepentanoic acid, 3-methyl-δ-oxo-
Database identifiers
- CAS
36978-51-5- PubChem CID
- 2760004
- DTXSID
DTXSID10374986
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 112 · 112-114°C
- Boiling point
- 399.8 · 399.8±25.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- pka
- 4.63 · 4.63±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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Related reactions
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Compound notes
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