Basic information
- CAS
52073-09-3- Standard SMILES
COC(=O)c1c(C)ccc(C(C)C)c1OCC(=O)OCCN(C)C- InChIKey
IBHICZHJJGSIKX-UHFFFAOYSA-N- Molecular formula
- C18H27NO5
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.18892296
Names & identifiers
- Preferred name
- Acetic acid, (6-isopropyl-2-methoxycarbonyl-3-methylphenoxy)-, 2-(dimethylamino)ethyl ester
- IUPAC
- methyl 2-[2-[2-(dimethylamino)ethoxy]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- (6-Isopropyl-2-methoxycarbonyl-3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl ester
- Molecular formula
- C18H27NO5
- Molecular weight
- 337.41
Names & synonyms
BRN 276965752073-09-3Acetic acid, (6-isopropyl-2-methoxycarbonyl-3-methylphenoxy)-, 2-(dimethylamino)ethyl esterDTXSID70200055p-Cymene-2-carboxylic acid, 3-(2-dimethylamino)ethoxycarbonylmethoxy-, methyl esterRefChem:316284DTXCID70122546methyl 2-{2-[2-(dimethylamino)ethoxy]-2-oxoethoxy}-6-methyl-3-(propan-2-yl)benzoateDB-299917(6-Isopropyl -2-methoxycarbonyl -3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl ester(6-Isopropyl-2-methoxycarbonyl-3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl esterBenzoic acid, 2-[2-[2-(dimethylamino)ethoxy]-2-oxoethoxy]-6-methyl-3-(1-methylethyl)-, methyl ester
Database identifiers
- CAS
52073-09-3- PubChem CID
- 40206
- DTXSID
DTXSID70200055- Nikkaji
- J86.225H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 410
Physicochemical properties
- Boiling point
- 432.3 · 432.3±45.0 °C(Predicted)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- pka
- 8.18 · 8.18±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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