Basic information
- CAS
2177-86-8- Standard SMILES
COC(=O)CCCCCC(C)C- InChIKey
IEHIOXQFWRLVGR-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- Isononanoic acid, methyl ester
- IUPAC
- methyl 7-methyloctanoate
- English name
- METHYL 2-METHYLOCTANOATE
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
METHYL ISONONANOATE93409-96-2RefChem:1087648Isononanoic acid, methyl ester297-320-8methyl 7-methyloctanoate5129-53-3METHYL7-METHYLOCTANOATEOctanoic acid, 7-methyl, methyl ester7-methyloctanoic acid methyl esterEINECS 297-320-86-Methyl-heptanecarboxylicacidmethylester
Show more names
METHYL 2-METHYLOCTANOATE2-Methyloctanoic acid methyl ester7-methylcaprylic acid methyl esterMethyl ester of 2-methyloctanoic acidOctanoic acid, 2-methyl-, methyl ester
Octanoic acid, 7-methyl-, methyl esterSS8KUL5ZKFmethyl-7-methyl-octanoateSCHEMBL5056126SCHEMBL6465299DTXSID80918457AKOS006271593
Database identifiers
- CAS
2177-86-8、5129-53-3、93409-96-2- PubChem CID
- 16588
- DTXSID
DTXSID80918457- UNII
- SS8KUL5ZKF
- EC Number
- 297-320-8
- Nikkaji
- J1.737.711F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Boiling point
- 70 · 70-71 °C
- Density
- 0.8641 g/cm3 · 0.8641 g/cm3
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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