Basic information
- CAS
6418-46-8- Standard SMILES
CCCCCCCCCCCCCCCCCC(C)CC- InChIKey
GZCXIMGMPAZPPM-UHFFFAOYSA-N- Molecular formula
- C21H44
- Average molar mass
- 296.6 g/mol
- Monoisotopic mass
- 296.3443014
Overview
eicosane, 3-methyl- has been reported in Vanilla madagascariensis, Vanilla tahitensis, and Vanilla planifolia with data available.
Names & identifiers
- Preferred name
- 3-Methyleicosane
- IUPAC
- 3-methylicosane
- English name
- 3-methylicosane
- Molecular formula
- C21H44
- Molecular weight
- 296.57
Names & synonyms
3-MethyleicosaneEicosane, 3-methyl-6418-46-8NSC 125394DTXSID30880756RefChem:94883Eicosane, 3-methyl-(8CI)DTXCID501022117Eicosane, 3-methyl-(8CI)(9CI)GZCXIMGMPAZPPM-UHFFFAOYSA-N3-Methylicosane3-Methylicosane #
Show more names
NSC125394SCHEMBL102578SCHEMBL103753SCHEMBL4543213SCHEMBL5985586SCHEMBL10584212SCHEMBL17219813NSC-125394
Database identifiers
- CAS
6418-46-8- PubChem CID
- 98417
- DTXSID
DTXSID30880756- Nikkaji
- J108.283C
Properties
Computed structural properties
- XLogP
- 11.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 17
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Melting point
- 25.2 °C · 25.2°C (estimate)
- Boiling point
- 347.1 °C · 347.1°C (estimate)
- Density
- 0.7775 · 0.7775 (estimate)
- refractive index
- 1.4362 · 1.4362 (estimate)
- Water Solubility
- 0.000157 ug/L · 0.000157ug/L(23 ºC)
- LogP
- 11.251 · 11.251 (est)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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