Basic information
- CAS
6947-81-5- Standard SMILES
CC(C)c1ccc(C(=O)CCC(=O)O)cc1- InChIKey
CRTBQADLERFRSD-UHFFFAOYSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Names & identifiers
- Preferred name
- beta-(p-Cumoyl)propionic acid
- IUPAC
- 4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
- English name
- 4-(4-Isopropyl-phenyl)-4-oxo-butyric acid
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
6947-81-5Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-CB 830NSC 56154BRN 3032364NSC-561544-(1-Methylethyl)-gamma-oxobenzenebutanoic acid03706BK74Mbeta-(p-Cumoyl)propionic acidUNII-03706BK74MDTXSID402196943-10-00-03099 (Beilstein Handbook Reference)
Show more names
UBTR008295aOTAVA-BB 10435124-(4-Isopropyl-phenyl)-4-oxo-butyric acid4-(1-Methylethyl)-γ-oxobenzenebutanoic acid4-(1-Methylethyl)-γ-oxobenzenebutanoic acid4-oxo-4-[4-(propan-2-yl)phenyl]butanoic acidBenzenebutanoic acid, 4-(1-methylethyl)-γ-oxo-
3-(4-isopropylbenzoyl)propionic acid.BETA.-(P-CUMOYL)PROPIONIC ACID4-(P-ISOPROPYLPHENYL)-4-OXOBUTYRIC ACIDPROPIONIC ACID, 3-(P-ISOPROPYLBENZOYL)-4-(1-METHYLETHYL)-.GAMMA.-OXOBENZENEBUTANOIC ACIDBENZENEBUTANOIC ACID, 4-(1-METHYLETHYL)-.GAMMA.-OXO-RefChem:199801DTXCID90142185
Database identifiers
- CAS
6947-81-5- PubChem CID
- 96145
- DTXSID
DTXSID40219694- ChEMBL
CHEMBL4440506- UNII
- 03706BK74M
- Nikkaji
- J450.800I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
LogP2.7
Physicochemical properties
- Melting point
- 142 °C · 142 °C
- Boiling point
- 400.1 · 400.1±28.0 °C(Predicted)
- Density
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- pka
- 4.56 · 4.56±0.17(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3706 BK74M · 03706BK74M
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
6 records
Compound notes
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