3,7-Dimethyl-4,6-octadien-3-ol
Basic information
- CAS
18479-54-4- Standard SMILES
CCC(C)(O)C=CC=C(C)C- InChIKey
QLRNLHNEZFMRSR-UHFFFAOYSA-N- Molecular formula
- C10H18O
- Average molar mass
- 154.25 g/mol
- Monoisotopic mass
- 154.13576519
Overview
fragrance ingredient; structure in first source
Names & identifiers
- Preferred name
- 3,7-Dimethyl-4,6-octadien-3-ol
- IUPAC
- 3,7-dimethylocta-4,6-dien-3-ol
- English name
- MUGUOL
- Molecular formula
- C10H18O
- Molecular weight
- 154.25
Names & synonyms
3,7-Dimethyl-4,6-octadien-3-ol18479-54-44,6-Octadien-3-ol, 3,7-dimethyl-DTXSID40864840RefChem:91887DTXCID40813313242-360-33,7-dimethylocta-4,6-dien-3-olEINECS 242-360-3SCHEMBL111210QLRNLHNEZFMRSR-UHFFFAOYSA-NNS00012317
Show more names
MUGUOLALLO OCIMENOLmuguet octadienol2,6-DIMETHYL-3,5-OCTADIEN-2-OL6-Octadien-3-ol,3,7-dimethyl-4
Database identifiers
- CAS
18479-54-4- PubChem CID
- 86750
- DTXSID
DTXSID40864840- EC Number
- 242-360-3
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 224.7 · 224.7±9.0 °C(Predicted)
- Density
- 0.865 · 0.865±0.06 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.29(Predicted)
- color
- A colourless oily liquid.
- Odor
- 100 % · at 100.00 %. sweet floral fresh lily citrus
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.775 · 2.775 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 4 · 4,6-Octadien-3-ol, 3,7-dimethyl- (18479-54-4)
- TSCA
- TSCA listed
- Toxicity
- 50 in · The acute oral LD50 in rats was reported as 4.18 g/kg and the acute dermal LD50 as > 5 g/kg in the rabbit
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 Classification
This chemical does not meet GHS hazard criteria for 100% (234 of 234) of all reports.
Not Classified
Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 4,6-Octadien-3-ol, 3,7-dimethyl-
4,6-Octadien-3-ol, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 4,6-Octadien-3-ol, 3,7-dimethyl-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Toxicity
- The acute oral LD50 in rats was reported as 4.18 g/kg and the acute dermal LD50 as > 5 g/kg in the rabbit
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4,6-Octadien-3-ol, 3,7-dimethyl-: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationFrom α-pinene by pyrolysis to allo-ocimene, which is then hydrated
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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