Basic information
- CAS
72271-71-7- Standard SMILES
CCCCc1ccc(C(=O)CCC(=O)O)cc1- InChIKey
CQXSYJVVDLNUAJ-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- 4-(4-Butylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(4-butylphenyl)-4-oxobutanoic acid
- English name
- 4-(4-n-Butylphenyl)-4-oxobutyric acid
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
4-(4-butylphenyl)-4-oxobutanoic acid72271-71-74-(4-n-Butylphenyl)-4-oxobutyric acidMFCD00173764Maybridge1_0019824-[4-(1-butyl)phenyl]-4-oxobutyric acid3-(4-n-butylbenzoyl)propionic acid4-(4-Butylphenyl)-4-oxobutanoicacidOprea1_125916SCHEMBL7813104HMS547C02DTXSID20384258
Show more names
4-Butyl-γ-oxobenzenebutanoic acid4-Butyl-γ-oxobenzenebutanoic acid3-(4-Butylbenzoyl)-propionic acidBenzenebutanoic acid, 4-butyl-γ-oxo-
CQXSYJVVDLNUAJ-UHFFFAOYSA-NAKOS000156562CCG-2362554-(4-butylphenyl)-4-oxo-butanoic acidDB-055620EN300-50190AE-641/00389020F022995
Database identifiers
- CAS
72271-71-7- PubChem CID
- 2801475
- DTXSID
DTXSID20384258- EC Number
- 156-502-6
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 109 · 109-111°C
- Boiling point
- 418.7 · 418.7±38.0 °C(Predicted)
- Density
- 1.092 · 1.092±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.57 · 4.57±0.17(Predicted)
- CAS DataBase Reference
- 72271 · 72271-71-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 36/37/38
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers11 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
武汉凯威斯科技有限公司027-67849912 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
3 records
Compound notes
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