Basic information
- CAS
20129-71-9- Standard SMILES
CCC(C)(C)c1ccc(C(=O)O)cc1- InChIKey
YFFAAVQQUYFOTD-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 4-(2-Methylbutan-2-yl)benzoic acid
- IUPAC
- 4-(2-methylbutan-2-yl)benzoic acid
- English name
- 4-(2-methylbutan-2-yl)benzoic acid
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
4-(2-methylbutan-2-yl)benzoic acid20129-71-9RefChem:512643829-505-14-(tert-Pentyl)benzoic acid4-(1,1-dimethylpropyl)benzoic acid4-tert-pentylbenzoic acid4-tert-pentyl-benzoic acid4-(t-Pentyl)benZoic acid4-(tert-Pentyl)benzoicacidAE-562/43287099SCHEMBL444583
Show more names
Benzoic acid, 4-(1,1-dimethylpropyl)-
YFFAAVQQUYFOTD-UHFFFAOYSA-NMFCD09260826SBB091462AKOS005266437DB-206241CS-0231517EN300-108626H69199
Database identifiers
- CAS
20129-71-9- PubChem CID
- 8167144
- EC Number
- 829-505-1
- Nikkaji
- J559.306I
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Boiling point
- 299.5 · 299.5±19.0 °C(Predicted)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- pka
- 4.38 · 4.38±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-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, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers4 total
武汉布林科技有限公司3456065315 13260619011 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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