2,6-Dimethyl-5-hepten-1-ol
Basic information
- CAS
4234-93-9- Standard SMILES
CC(C)=CCCC(C)CO- InChIKey
WFZFXUZFKAOTRR-UHFFFAOYSA-N- Molecular formula
- C9H18O
- Average molar mass
- 142.24 g/mol
- Monoisotopic mass
- 142.13576519
Overview
2,6-dimethyl-5-hepten-1-ol is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound.
Names & identifiers
- Preferred name
- 2,6-Dimethyl-5-hepten-1-ol
- IUPAC
- 2,6-dimethylhept-5-en-1-ol
- English name
- NSC46306
- Molecular formula
- C9H18O
- Molecular weight
- 142.24
Names & synonyms
2,6-Dimethyl-5-hepten-1-olMelonol4234-93-9Fema No. 47892,6-Dimethyl-5-heptenol5AJ2S4WYF5NSC-46306UNII-5AJ2S4WYF5CHEBI:87594DTXSID90286518RefChem:83297DTXCID50237667
Show more names
NSC463062,6-Dimethyl-5-heptenol natural, >=95%
2,6-dimethyl-5-hepten-1-ol, Melonol(+-)-2,6-DIMETHYL-5-HEPTENOL2,6-DIMETHYL-5-HEPTENOL, (+-)-860-441-7WFZFXUZFKAOTRR-UHFFFAOYSA-N2,6-dimethylhept-5-en-1-ol5-Hepten-1-ol, 2,6-dimethyl-(+/-)-2,6-Dimethyl-5-heptenol
Database identifiers
- CAS
4234-93-9- PubChem CID
- 240230
- DTXSID
DTXSID90286518- ChEBI
CHEBI:87594- UNII
- 5AJ2S4WYF5
- EC Number
- 860-441-7
- Nikkaji
- J110.598A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
Density0.794-0.904
Solubility
Slightly soluble
Soluble (in ethanol)
Boiling Point204-206 °CC
Refractive Index1.428-1.459
Physical DescriptionColourless to light yellow, transparent liquid/Floral fruity aroma reminiscent of melon
Physicochemical properties
- Boiling point
- 36 °C · 36 °C(Press: 0.15 Torr)
- Density
- 0.844 · 0.844±0.06 g/cm3(Predicted)
- FEMA
- 4789 · 4789 | 2,6-DIMETHYL-5-HEPTENOL
- pka
- 15.03 · 15.03±0.10(Predicted)
- biological source
- botanical
- JECFA Number
- 2241 · 2241
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
- wgk
- WGK 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
Usesflavors and fragrances
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: An olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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