Benzenebutanoic acid, gamma-oxo-, methyl ester

HCID 141190

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 25333-24-8
Standard SMILES: COC(=O)CCC(=O)c1ccccc1
InChIKey: XVRCVKWYKYJEIG-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: Benzenebutanoic acid, gamma-oxo-, methyl ester
IUPAC: methyl 4-oxo-4-phenylbutanoate
English name: Methyl 3-benzoylpropionate
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

25333-24-8Benzenebutanoic acid, gamma-oxo-, methyl esterDTXSID90179976RefChem:1078381DTXCID50102467Methyl 3-benzoylpropionateMethyl 4-oxo-4-phenylbutanoate3-Benzoylpropionic Acid Methyl EsterMFCD00014906Methyl 4-Oxo-4-phenylbutyrate4-Oxo-4-phenylbutyric Acid Methyl EsterPropionic acid, 3-benzoyl-, methyl ester

Show more names

NSC 27900Methyl 3-benzoylpropionate,97%Methyl 4-phenyl-4-oxobutanoateMethyl 3-Benzoylpropionate >3-BENZOYLPROPIONIC ACID METHYL ESTER

Benzenebutanoic acid, .gamma.-oxo-, methyl esterMethyl 3-benzoylpropanoatemethyl 4-oxo-4-phenyl-butanoatemethyl-3-benzoylpropionateSCHEMBL135356TIMTEC-BB SBB008046XVRCVKWYKYJEIG-UHFFFAOYSA-Methyl 4-oxo-4-phenylbutanoate #

Database identifiers

CAS: 25333-24-8
PubChem CID: 141190
DTXSID: DTXSID90179976
Nikkaji: J127.901G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Boiling point: 172 · 172-174 °C (10 mmHg)
Density: 1.14 · 1.14
refractive index: 1.523 · 1.523-1.525
Flash point: 172 · 172-174°C/10mm
storage temp.: Store at room temperature
solubility: Soluble in Chloroform.
form: powder to lump to clear liquid
color: White or Colorless to Light orange to Yellow
BRN: 2211627 · 2211627
CAS DataBase Reference: 25333 · 25333-24-8(CAS DataBase Reference)
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 Statements: 24 · 24/25
HS Code: 29163990 · 29163990

Safety & regulation

Safety data

hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 3-benzoylpropionate is used as a chemical and organic intermediate.

Upstream & downstream products

Downstream products

gamma-Phenyl-gamma-butyrolactone

Suppliers70 total

南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Related reactions

29 records

New reaction record

HRID 111791As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 113041As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 136369As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 377949As productuspto-grants-2000_02

HRID 584348As reactantuspto-grants-2005_08

HRID 584385As reactantuspto-grants-2005_08

HRID 584464As reactantuspto-grants-2005_08

HRID 584473As reactantuspto-grants-2005_08

Compound notes

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