Basic information
- CAS
2436-90-0- Standard SMILES
C=CC(C)CCC=C(C)C- InChIKey
FUDNBFMOXDUIIE-UHFFFAOYSA-N- Molecular formula
- C10H18
- Average molar mass
- 138.25 g/mol
- Monoisotopic mass
- 138.14085057
Overview
Dihydromyrcene is an organic molecular entity.
Names & identifiers
- Preferred name
- Dihydromyrcene
- IUPAC
- 3,7-dimethylocta-1,6-diene
- English name
- Dihydromyrcene
- Molecular formula
- C10H18
- Molecular weight
- 138.25
Names & synonyms
3,7-Dimethylocta-1,6-dieneDIHYDROMYRCENECitronellene3,7-Dimethyl-1,6-octadiene1,6-Octadiene, 3,7-dimethyl-.beta.-CitronelleneDTXSID8029234UNII-LS5LA2BUG0LS5LA2BUG0EINECS 219-433-32,6-Dimethyl 2,7-octadiene3,7-Dimethyl-octa-1,6-diene
Show more names
166-168℃1.4350-1.44200.7580-0.7670(+)-β-citronellene(+)-BETA-CITRONELLENE3,7-dimethyl-6-octadiene3,7-Dimethylocta-1,6-dien
BETA-CITRONELLENEDTXCID809234EC 219-433-3RefChem:1338863,7Dimethyl1,6octadiene3,7Dimethylocta1,6diene1,6Octadiene, 3,7dimethylUN2319
Database identifiers
- CAS
2436-90-0- PubChem CID
- 17090
- DTXSID
DTXSID8029234- ChEMBL
CHEMBL2268551- ChEBI
CHEBI:232106- UNII
- LS5LA2BUG0
- EC Number
- 219-433-3
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Terpenes
FragrancesFragrance Ingredient (Dihydromyrcene) -> IFRA transparency List
Vapor Pressure2.57 [mmHg]
Physical Description
Liquid; CBI
Liquid; [EPA ChAMP: Hazard Characterization: Monoterpene Hydrocarbons Category - 2009] Clear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -69.6 °C · -69.6°C (estimate)
- Boiling point
- 154 · 154-155 °C(lit.)
- Density
- 0.76 g/mL · 0.760 g/mL at 20 °C(lit.)
- vapor pressure
- 4.09 hPa · 4.09hPa at 20℃
- refractive index
- 20 · n20/D 1.437
- Flash point
- 38 °C · 38 °C
- storage temp.
- 2 · 2-8°C
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P332+P317, P333+P317, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1612 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,6-Octadiene, 3,7-dimethyl-
1,6-Octadiene, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Octadiene, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 3,7-dimethylocta-1,6-diene (EC: 219-433-3)
Dihydromyrcene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySkin sensitization in guinea pigs and humans; Histopathological liver changes in repeated-dose oral studies of mice at 1,000 mg/kg/day; [EPA ChAMP: Hazard Characterization: Monoterpene Hydrocarbons Category - 2009] See Myrcene.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
Chemistry & industry
Uses & manufacturing
Uses
Monoterpene hydrocarbons are found in all plants and common in foods; Used as intermediates, odor agents, flavoring agents, and solvents for cleaning and degreasing in products including soaps, detergents, automotive care products, rubber and plastic products, polishes, and sanitation products; [EPA ChAMP: Hazard Characterization: Monoterpene Hydrocarbons Category - 2009]
Metal Degreasing [Category: Clean]
U.S. Production2023: 850,000 - <1,000,000 lb
Consumer UsesFragrance
Industry UsesOdor agents
Household ProductsInformation on 16 consumer products that contain Dihydromyrcene in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,6-Octadiene, 3,7-dimethyl-: ACTIVE
Applications
UsesDihydromyrcene is used as a fragrance intermediate and can be used to synthesize dihydromyrcenol.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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