Basic information
- CAS
39027-57-1- Standard SMILES
Cc1ccc(C(C)CC(=O)O)cc1- InChIKey
ZWWPDLKCTGONCK-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- 3-(4-Methylphenyl)butanoic acid
- IUPAC
- 3-(4-methylphenyl)butanoic acid
- English name
- 3-(4-methylphenyl)butanoic acid
- Molecular formula
- C11H14O2
- Molecular weight
- 178.22766
Names & synonyms
3-(4-methylphenyl)butanoic acidDTXSID209613064093-55-4RefChem:493324DTXCID90138913739027-57-13-(p-Tolyl)butanoic acidMFCD00231078(R)-3-(p-Tolyl)butanoic Acid(S)-3-(p-Tolyl)butanoic Acid1201-85-093922-52-2
Show more names
Benzenepropanoic acid, β,4-dimethyl-
NSC 112676Benzenepropanoic acid, beta,4-dimethyl-3-p-tolyl-butyric acid3-(p-Tolyl)butanoicacidSCHEMBL7559049PBA02757MFCD20638253MFCD20638541
Database identifiers
- CAS
39027-57-1、4093-55-4- PubChem CID
- 98359
- DTXSID
DTXSID20961306- EC Number
- 684-384-0
- Nikkaji
- J21.574K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 58 · 58-59 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 293.6 · 293.6±9.0 °C(Predicted)
- Density
- 1.067 · 1.067±0.06 g/cm3(Predicted)
- pka
- 4.71 · 4.71±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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