Basic information
- CAS
113100-81-5- Standard SMILES
COC(=O)c1ccc(CCC=O)cc1- InChIKey
RDOLXRZUEFVVQS-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- Methyl 4-(3-oxopropyl)benzoate
- IUPAC
- methyl 4-(3-oxopropyl)benzoate
- English name
- 4-(3-Oxo-propyl)-benzoic acid methyl ester
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
Methyl 4-(3-oxopropyl)benzoate113100-81-5DTXSID00435616RefChem:355380DTXCID503864424-(3-OXO-PROPYL)-BENZOIC ACID METHYL ESTERMFCD07772921Benzoic acid,4-(3-oxopropyl)-, methyl ester4-(3-oxopropyl)benzoic acid methyl esterSCHEMBL211231Methyl4-(3-oxopropyl)benzoateRDOLXRZUEFVVQS-UHFFFAOYSA-N
Show more names
3-(4-Methoxycarbonylphenyl)propanalAKOS006286588AB10160AB42287AS-44436DA-15390CS-0199709EN300-174081
Database identifiers
- CAS
113100-81-5- PubChem CID
- 10104031
- DTXSID
DTXSID00435616- Nikkaji
- J1.979.915H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 297 · 297.0±23.0 °C(Predicted)
- Density
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Appearance
- Light yellow to yellow Liquid
Chemistry & industry
Suppliers5 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
10 records
Compound notes
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