3-Methylheneicosane
Basic information
- CAS
6418-47-9- Standard SMILES
CCCCCCCCCCCCCCCCCCC(C)CC- InChIKey
OSJUENOXPFOHLF-UHFFFAOYSA-N- Molecular formula
- C22H46
- Average molar mass
- 310.6 g/mol
- Monoisotopic mass
- 310.35995147
Overview
3-methylhenicosane has been reported in Citrus reticulata, Citrus deliciosa, and other organisms with data available.
Names & identifiers
- Preferred name
- 3-Methylheneicosane
- IUPAC
- 3-methylhenicosane
- English name
- 3-Methylheneicosane
- Molecular formula
- C22H46
- Molecular weight
- 310.6
Names & synonyms
3-MethylheneicosaneHeneicosane, 3-methyl-RefChem:94908OSJUENOXPFOHLF-UHFFFAOYSA-N3-Methylhenicosane6418-47-93-Methyl Henicosane3-Methyl-heneicosane3-Methylhenicosane #SCHEMBL102906SCHEMBL103308SCHEMBL5986475
Show more names
SCHEMBL10493580SCHEMBL11060098SCHEMBL27038954SCHEMBL27682275DTXSID30982704LMFA11000394AKOS028108673A11151
Database identifiers
- CAS
6418-47-9- PubChem CID
- 522120
- DTXSID
DTXSID30982704- EC Number
- 680-584-7
- Nikkaji
- J530.604C
Properties
Computed structural properties
- XLogP
- 11.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 18
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 184
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
Physicochemical properties
- Melting point
- 29 °C · 29°C (estimate)
- Boiling point
- 358.08 °C · 358.08°C (estimate)
- Density
- 0.7823 · 0.7823 (estimate)
- refractive index
- 1.4384 · 1.4384 (estimate)
- LogP
- 12.26 · 12.260 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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