Basic information
- CAS
49594-75-4- Standard SMILES
CCc1ccc(C(=O)CCC(=O)O)cc1- InChIKey
ZLHLIRYSBPOFQB-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.09429431
Names & identifiers
- Preferred name
- 4-(4-Ethylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(4-ethylphenyl)-4-oxobutanoic acid
- English name
- 3-(4-ETHYLBENZOYL)PROPIONIC ACID
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
4-(4-Ethylphenyl)-4-oxobutanoic acid49594-75-43-(4-Ethylbenzoyl)propionic acidMFCD001737664-(4-Ethylphenyl)-4-oxobutyric acidBenzenebutanoic acid, 4-ethyl-gamma-oxo-NSC246068Maybridge1_0020704-OXO-4-(4-ETHYLPHENYL)BUTYRIC ACIDOprea1_304761orb3030978SCHEMBL5081078
Show more names
ST54071874-(4-ethylphenyl)-4-oxobutanoate4-Ethyl-γ-oxobenzenebutanoic AcidBenzenebutanoic acid, 4-ethyl-γ-oxo-
HMS547G02DTXSID303118533-(4-ethylbenzoyl)-propionic acidFr13084ALBB-0236234-(4-Ethylphenyl)-4-oxobutanoicacidAKOS000200479CCG-236277
Database identifiers
- CAS
49594-75-4- PubChem CID
- 316983
- DTXSID
DTXSID30311853- EC Number
- 676-482-7
- Nikkaji
- J1.942.434K
Properties
Computed structural properties
- XLogP
- 2.4
- 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
- 227
Physicochemical properties
- Melting point
- 92 · 92-94°C
- Boiling point
- 152 · 152-154 °C(Press: 16 Torr)
- Density
- 1.136 · 1.136±0.06 g/cm3(Predicted)
- pka
- 4.56 · 4.56±0.17(Predicted)
- CAS DataBase Reference
- 49594 · 49594-75-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Ethyl-γ-oxobenzenebutanoic Acid is a useful reagent in preparation of 1,8-naphthyridinyl-3(2H)-pyridazinones in dry media under microwave irradiation using zeolite-HY supported on silica gel catalyst.
Upstream & downstream products
Downstream products
Suppliers27 total
上海莉凯化工技术有限公司16628776521 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
3 records
Compound notes
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