2-Methylheptanal
Basic information
- CAS
16630-91-4- Standard SMILES
CCCCCC(C)C=O- InChIKey
DHEKCFIOOSCJRW-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- 2-Methylheptanal
- IUPAC
- 2-methylheptanal
- English name
- 2-methylheptan-1-al
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
2-Methylheptanal16630-91-42-Methylheptan-1-alDTXSID60937186RefChem:1063824DTXCID701365763240-685-5Heptanal, 2-methyl-methylheptanalEINECS 240-685-52-Methylheptanal #starbld0008961
Show more names
2-METHYL HEPTALDEHYDESCHEMBL277789SCHEMBL277790SCHEMBL10337410SCHEMBL21708235SCHEMBL27760974SCHEMBL27814447SCHEMBL28084729
Database identifiers
- CAS
16630-91-4- PubChem CID
- 86044
- DTXSID
DTXSID60937186- EC Number
- 240-685-5
- Nikkaji
- J318.272J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 69
Physicochemical properties
- Melting point
- 13.5 °C · 13.5°C (estimate)
- Boiling point
- 167.67 °C · 167.67°C (estimate)
- Density
- 0.831 · 0.8310 (estimate)
- refractive index
- 1.4163 · 1.4163 (estimate)
Chemistry & industry
Applications
Uses2-Methylheptanal is a useful reagent in hydroxynitrile lyase-catalyzed enzymic nitroaldol (Henry) reactions.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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