Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester
Basic information
- CAS
68480-21-7- Standard SMILES
CC(C)COC(=O)c1ccccc1N(C)C- InChIKey
KWNYRTDLTSGITQ-UHFFFAOYSA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Names & identifiers
- Preferred name
- Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester
- IUPAC
- 2-methylpropyl 2-(dimethylamino)benzoate
- English name
- 2-methylpropyl 2-(dimethylamino)benzoate
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
2-Methylpropyl 2-(dimethylamino)benzoateBenzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester62564VZ8AZEINECS 270-898-9DTXSID7071571RefChem:118331DTXCID3046033isobutyl 2-(dimethylamino)benzoate68480-21-7UNII-62564VZ8AZSCHEMBL8835408KWNYRTDLTSGITQ-UHFFFAOYSA-N
Show more names
2-(dimethylamino)-benzoic acid 2-methylpropyl ester
AKOS030239983NS00036610
Database identifiers
- CAS
68480-21-7- PubChem CID
- 110368
- DTXSID
DTXSID7071571- UNII
- 62564VZ8AZ
- EC Number
- 270-898-9
- Nikkaji
- J326.646J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Boiling point
- 308.8 · 308.8±25.0 °C(Predicted)
- Density
- 1.028 · 1.028±0.06 g/cm3(Predicted)
- pka
- 3.71 · 3.71±0.18(Predicted)
- LogP
- 2.925 · 2.925 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 62564 VZ8AZ · 62564VZ8AZ
- EPA Substance Registry System
- 2 · Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester (68480-21-7)
- TSCA
- TSCA listed
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
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester: ACTIVE
Suppliers
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Compound notes
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