Basic information
- CAS
915923-14-7- Standard SMILES
CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1C- InChIKey
JXBTVWHOQDPLFN-UHFFFAOYSA-N- Molecular formula
- C14H19NO3
- Average molar mass
- 249.3 g/mol
- Monoisotopic mass
- 249.13649347
Names & identifiers
- Preferred name
- 3-(2-Ethylbutanamido)-4-methylbenzoic acid
- IUPAC
- 3-(2-ethylbutanoylamino)-4-methylbenzoic acid
- English name
- CHEMBRDG-BB 9070788
- Molecular formula
- C14H19NO3
- Molecular weight
- 249.31
Names & synonyms
915923-14-73-(2-Ethylbutanamido)-4-methylbenzoic acid3-[(2-ETHYLBUTANOYL)AMINO]-4-METHYLBENZOIC ACID3-(2-ethylbutanoylamino)-4-methylbenzoic acidMFCD08691903DTXSID60602761AKOS000163333BS-364653-(2-Ethylbutanamido)-4-methylbenzoicacid3-(2-ethylbutanoylamino)-4-methyl-benzoic acidCHEMBRDG-BB 9070788Benzoic acid, 3-[(2-ethyl-1-oxobutyl)amino]-4-methyl-
Show more names
3-[(2-ethylbutanoyl)amino]-4-methylbenzoic acid(SALTDATA: FREE)
Database identifiers
- CAS
915923-14-7- PubChem CID
- 20121131
- DTXSID
DTXSID60602761
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 447.8 · 447.8±33.0 °C(Predicted)
- Density
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…