3,7-Dimethyl-2,6-octadienol
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Basic information
- CAS
624-15-7- Standard SMILES
CC(C)=CCCC(C)=CCO- InChIKey
GLZPCOQZEFWAFX-UHFFFAOYSA-N- Molecular formula
- C10H18O
- Average molar mass
- 154.25 g/mol
- Monoisotopic mass
- 154.1357652
Overview
3,7-dimethylocta-2,6-dien-1-ol has been reported in Eremothecium ashbyi, Boesenbergia rotunda, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,7-Dimethyl-2,6-octadienol
- IUPAC
- 3,7-dimethylocta-2,6-dien-1-ol
- English name
- GERANIOL
- Molecular formula
- C10H18O
- Molecular weight
- 154.25
Names & synonyms
3,7-Dimethyl-2,6-octadienolDTXSID7041380RefChem:272597DTXCID50213803,7-Dimethyl-2,6-octadien-1-olCitrol68311-14-81-Octanol, 3,7-dimethyl-, tetradehydro deriv.Geraniol PureSpectrum_000401Spectrum2_000784Spectrum3_001450
Show more names
LEMONOLFEMA 2507GERANIOL BJGERANIOL 90GERANIOL 80GERANIOL 70GERANIOL 60GERANIOL 980GERANIOL 902
Spectrum4_000441NCIStruc1_000041NCIStruc2_000251SCHEMBL19826KBioGR_000822KBioSS_000881DivK1c_000193SCHEMBL532264
Database identifiers
- CAS
624-15-7、68311-14-8- PubChem CID
- 4458
- DTXSID
DTXSID7041380- EC Number
- 210-831-2、269-750-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3,7-Dimethyl-2,6-octadien-1-ol) -> IFRA transparency List
LogP3.56
Physicochemical properties
- Melting point
- -15 °C · -15 °C
- Boiling point
- 229 · 229-230 °C(lit.)
- Density
- 0.879 g/mL · 0.879 g/mL at 20 °C(lit.)
- vapor density
- 5.31 · 5.31 (vs air)
- vapor pressure
- 0.2 mm · ~0.2 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.474(lit.)
- Flash point
- 216 °F · 216 °F
- storage temp.
- 2 · 2-8°C
- pka
- 14.7 · 14.70±0.10(Predicted)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.942 · 2.942 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RG5830000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Octanol, 3,7-dimethyl-, tetradehydro deriv.: INACTIVE
Applications
DescriptionGeraniol is one of the allergens of Ylang-Ylang (Cananga odorata). It is contained in the "fragrance mi x".
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Geraniol is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.
Related reactions
44 records
Compound notes
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