Basic information
- CAS
78100-57-9- Standard SMILES
COC(=O)c1ccc(OCC(O)CNC(C)C)c(OC)c1- InChIKey
MKDCAESMSRQHIN-UHFFFAOYSA-N- Molecular formula
- C15H23NO5
- Average molar mass
- 297.35 g/mol
- Monoisotopic mass
- 297.15762283
Names & identifiers
- Preferred name
- Vanilol
- IUPAC
- methyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzoate
- English name
- vanilol
- Molecular weight
- 0
Names & synonyms
Vanilol78100-57-91-(2-Methoxy-4-methoxycarbonyl-1-phenoxy)-3-isopropylamino-2-propanolRefChem:1937054-(3-(Isopropylamino)-2-hydroxypropoxy)-3-methoxy-benzoic acid methyl esterDTXSID40999328Methyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-methoxybenzoateBENZOIC ACID, 4-(3-(ISOPROPYLAMINO)-2-HYDROXYPROPOXY)-3-METHOXY-, METHYL ESTER4-[3-(Isopropylamino)-2-hydroxypropoxy]-3-methoxybenzoic acid methyl esterBenzoic acid,4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-3-methoxy-, methyl ester
Database identifiers
- CAS
78100-57-9- PubChem CID
- 54052
- DTXSID
DTXSID40999328- Nikkaji
- J83.440H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 438.86 °C · 438.86°C (rough estimate)
- Density
- 1.1232 · 1.1232 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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