Basic information
- CAS
1501-05-9- Standard SMILES
O=C(O)CCCC(=O)c1ccccc1- InChIKey
SHKWSBAVRQZYLE-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- delta-Oxobenzenepentanoic acid
- IUPAC
- 5-oxo-5-phenylpentanoic acid
- English name
- 4-BENZOYLBUTYRIC ACID
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
4-Benzoylbutyric acid1501-05-9Benzenepentanoic acid, delta-oxo-delta-oxobenzenepentanoic acid595CFD21KADTXSID50164469NSC-10139RefChem:97964DTXCID1086960216-113-55-Oxo-5-phenylpentanoic acid5-Oxo-5-phenylvaleric acid
Show more names
4-BenzoyLAKOS BB-9265TIMTEC-BB SBB007811Ezetimibe Impurity 69Ezetimibe Impuriry 46LABOTEST-BB LT00645576
MFCD00004411Benzenepentanoic acid, .delta.-oxo-4-benzoylbutyrate5-phenyl-5-oxopentanoic acid4-benzoylbutanoic acidHMS1475G03AKOS000813948CS-W004848
Database identifiers
- CAS
1501-05-9- PubChem CID
- 73914
- DTXSID
DTXSID50164469- UNII
- 595CFD21KA
- EC Number
- 216-113-5
- Nikkaji
- J129.471G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 126 · 126-129 °C(lit.)
- Boiling point
- 380.8 · 380.8±25.0 °C(Predicted)
- Density
- 1.164 · 1.164±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- Crystalline Powder
- pka
- 4.63 · 4.63±0.10(Predicted)
- color
- Off-white to light beige
- Water Solubility
- Insoluble in water.
- BRN
- 641947 · 641947
- InChI
- InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
- InChIKey
- SHKWSBAVRQZYLE-UHFFFAOYSA-N
- SMILES
- C1(=CC=CC=C1)C(=O)CCCC(=O)O
- CAS DataBase Reference
- 1501 · 1501-05-9(CAS DataBase Reference)
- FDA UNII
- 595 CFD21KA · 595CFD21KA
- UNSPSC Code
- 12352100 · 12352100
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-Benzoylbutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
33 records
Compound notes
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