5-Benzoylpentanoic Acid
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Basic information
- CAS
4144-62-1- Standard SMILES
O=C(O)CCCCC(=O)c1ccccc1- InChIKey
AIEMSTCGCMIJTI-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 5-Benzoylpentanoic Acid
- IUPAC
- 6-oxo-6-phenylhexanoic acid
- English name
- 5-BENZOYLPENTANOIC ACID
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
5-Benzoylpentanoic acidRefChem:532551609-926-56-Oxo-6-phenylhexanoic acid4144-62-15-Benzoylvaleric aciddelta-Benzoylvaleric acidMFCD000143806-Oxidanylidene-6-Phenyl-Hexanoic Acid5-benzoyl pentanoicacidSCHEMBL5171696-oxo-6-phenyl-hexanoic acid
Show more names
6-Benzoylpentanoic acid5-Benzoylpentanoic Acid >5-benzeneformylpentanoic acid6-keto-6-phenyl-hexanoic acid
5-Benzoylpentanoic acid, 97%DTXSID40194356NSC 11351AKOS005203038CS-0204574EN300-43086D864486-Oxo-6-phenyl hexanoic acid
Database identifiers
- CAS
4144-62-1- PubChem CID
- 223595
- DTXSID
DTXSID40194356- EC Number
- 609-926-5
- Nikkaji
- J546.101D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 76 · 76-78°C
- Boiling point
- 78 °C · 78 °C
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.69 · 4.69±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 1961325 · 1961325
- CAS DataBase Reference
- 4144 · 4144-62-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 261 · P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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 (11.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.6%)
Safety data
- wgk
- 3
- hs_code
- 2918.30.3000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P305+P351+P338
Related reactions
10 records
Compound notes
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