Basic information
- CAS
1453-06-1- Standard SMILES
Cc1ccc(C)c(CCCC(=O)O)c1- InChIKey
XNTQOUBHYSKYOI-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 4-(2,5-Dimethylphenyl)butanoic acid
- IUPAC
- 4-(2,5-dimethylphenyl)butanoic acid
- English name
- 4-(2,5-dimethylphenyl)butanoic acid
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
4-(2,5-Dimethylphenyl)butanoic acidRefChem:510786654-680-41453-06-1Benzenebutanoic acid, 2,5-dimethyl-Butyric acid, 4-(2,5-xylyl)-MFCD000217814-(2,5-Xylyl)butanoic acid.gamma.-(2,5-Dimethylphenyl)-n-butyric acid4-(2,5-Xylyl)butyric acid2,5-dimethylbenzenebutanoic acidBenzenebutanoic acid,2,5-dimethyl-
Show more names
2,5-Dimethylbenzene-1-butyric acidγ-(2,5-Dimethylphenyl)butyric acid
Butyric acid,5-xylyl)-gamma-(2,4-DIMETHYLPHENYL)BUTYRIC ACIDNCIOpen2_000297SCHEMBL1006607Benzenebutanoic acid,5-dimethyl-DTXSID00162970XNTQOUBHYSKYOI-UHFFFAOYSA-NBAA45306
Database identifiers
- CAS
1453-06-1- PubChem CID
- 15071
- DTXSID
DTXSID00162970- EC Number
- 654-680-4
- Nikkaji
- J110.747J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 67 · 67-69.5 °C
- Boiling point
- 185 · 185-190 °C(Press: 15 Torr)
- Density
- 1.053 · 1.053±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±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 40 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
Suppliers5 total
迈奇化学股份有限公司15660870300 15737400781 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海锲诺医药科技有限公司021-021-51557188 15901710861 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…