Basic information
- CAS
97361-62-1- Standard SMILES
CC(C)CCOC(=O)CCCCCCCC(=O)O- InChIKey
CSUYOILPKINBMU-UHFFFAOYSA-N- Molecular formula
- C14H26O4
- Average molar mass
- 258.35 g/mol
- Monoisotopic mass
- 258.18310931
Names & identifiers
- Preferred name
- 9-(3-Methylbutoxy)-9-oxononanoic acid
- IUPAC
- 9-(3-methylbutoxy)-9-oxononanoic acid
- English name
- Nonanedioic acid, Mono(3-Methylbutyl) ester
- Molecular formula
- C14H26O4
- Molecular weight
- 258.35
Names & synonyms
SCHEMBL27842955Azelainsaeure-monoisopentylesterAzelaic acid, isopentyl ester (7CI)Nonanedioic acid, Mono(3-Methylbutyl) ester
Database identifiers
- CAS
97361-62-1- PubChem CID
- 174638052
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 361 · 361.0±25.0 °C(Predicted)
- Density
- 1 · 1.000±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
Chemistry & industry
Suppliers1 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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