2-Methylhexanedioic acid
Basic information
- CAS
626-70-0- Standard SMILES
CC(CCCC(=O)O)C(=O)O- InChIKey
JZUMVFMLJGSMRF-UHFFFAOYSA-N- Molecular formula
- C7H12O4
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.07355886
Overview
2-Methyladipic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 2-Methylhexanedioic acid
- IUPAC
- 2-methylhexanedioic acid
- English name
- 2-Methyladipic acid
- Molecular formula
- C7H12O4
- Molecular weight
- 160.17
Names & synonyms
2-METHYLHEXANEDIOIC ACID626-70-0DTXSID80870723RefChem:1063831DTXCID908184192-methyladipic acidHexanedioic acid, 2-methyl-2-methyladipatemethyladipinsaureMETHYLADIPIC ACID2-Methylhexanedioic acid #SCHEMBL148481
Show more names
SCHEMBL6631341SCHEMBL11623984CHEBI:173691JZUMVFMLJGSMRF-UHFFFAOYSA-NMFCD03424455AKOS005216024H83505
Database identifiers
- CAS
626-70-0- PubChem CID
- 522067
- DTXSID
DTXSID80870723- ChEBI
CHEBI:173691- Nikkaji
- J96.111F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 64 °C · 64°C
- Boiling point
- 328.8 °C · 328.8°C (rough estimate)
- Density
- 1.3681 · 1.3681 (rough estimate)
- refractive index
- 1.4336 · 1.4336 (estimate)
Chemistry & industry
Additional notes
DefinitionChEBI: 2-Methyladipic acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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