Acetic acid, (2-isopropoxycarbonyl-6-isopropyl-3-methylphenoxy)-, 3-(dimethylamino)propyl ester
Basic information
- CAS
53206-93-2- Standard SMILES
Cc1ccc(C(C)C)c(OCC(=O)OCCCN(C)C)c1C(=O)OC(C)C- InChIKey
JTNZXOJENVIQTO-UHFFFAOYSA-N- Molecular formula
- C21H33NO5
- Average molar mass
- 379.5 g/mol
- Monoisotopic mass
- 379.23587315
Names & identifiers
- Preferred name
- Acetic acid, (2-isopropoxycarbonyl-6-isopropyl-3-methylphenoxy)-, 3-(dimethylamino)propyl ester
- IUPAC
- propan-2-yl 2-[2-[3-(dimethylamino)propoxy]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- (2-Isopropoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 3-(dimethylamino)propyl ester
- Molecular formula
- C21H33NO5
- Molecular weight
- 379.49
Names & synonyms
BRN 277551953206-93-2Acetic acid, (2-isopropoxycarbonyl-6-isopropyl-3-methylphenoxy)-, 3-(dimethylamino)propyl esterDTXSID20201279p-Cymene-2-carboxylic acid, 3-(3-(dimethylamino)propoxycarbonylmethoxy)-, isoporpyl esterRefChem:316167DTXCID70123770propan-2-yl 2-{2-[3-(dimethylamino)propoxy]-2-oxoethoxy}-6-methyl-3-(propan-2-yl)benzoate(2-Isopropoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 3-(dimethylamino)propyl esterBenzoic acid, 2-[2-[3-(dimethylamino)propoxy]-2-oxoethoxy]-6-methyl-3-(1-methylethyl)-, 1-methylethyl ester
Database identifiers
- CAS
53206-93-2- PubChem CID
- 40659
- DTXSID
DTXSID20201279- Nikkaji
- J86.220G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- Boiling point
- 468.1 · 468.1±45.0 °C(Predicted)
- Density
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- pka
- 9.15 · 9.15±0.28(Predicted)
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Compound notes
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