3-Ethyl-4-methylhexane
Basic information
- CAS
3074-77-9- Standard SMILES
CCC(C)C(CC)CC- InChIKey
OKCRKWVABWILDR-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Overview
3-ethyl-4-methylhexane has been reported in Apium graveolens with data available.
Names & identifiers
- Preferred name
- 3-Ethyl-4-methylhexane
- IUPAC
- 3-ethyl-4-methylhexane
- English name
- 3-Ethyl-4-methylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
3-ETHYL-4-METHYLHEXANEHexane, 3-ethyl-4-methyl-4-Ethyl-3-methylhexaneHexane, 4-ethyl-3-methylRefChem:93834OKCRKWVABWILDR-UHFFFAOYSA-N3-Methyl-4-ethylhexane3074-77-9SCHEMBL56883SCHEMBL229604SCHEMBL597793SCHEMBL834918
Show more names
SCHEMBL2978977SCHEMBL4618869SCHEMBL4619878SCHEMBL4654359SCHEMBL5985852SCHEMBL10977761DTXSID90871009Q5652279
Database identifiers
- CAS
3074-77-9- PubChem CID
- 18314
- DTXSID
DTXSID90871009- Nikkaji
- J100.623A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 53.1
Physicochemical properties
- Melting point
- -112.99 °C · -112.99°C
- Boiling point
- 140.41 °C · 140.41°C
- Density
- 0.736 · 0.7360
- refractive index
- 1.4128 · 1.4128
- Henry's Law Constant
- 1.4 · 1.4×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
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Related reactions
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Compound notes
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