Basic information
- CAS
1489-57-2- Standard SMILES
CC1=CCCC=C1- InChIKey
XMWINMVFKPHMJB-UHFFFAOYSA-N- Molecular formula
- C7H10
- Average molar mass
- 94.15 g/mol
- Monoisotopic mass
- 94.07825032
Overview
2-Methyl-1,3-cyclohexadiene is a hydrocarbon.
Names & identifiers
- Preferred name
- 2-Methyl-1,3-cyclohexadiene
- IUPAC
- 2-methylcyclohexa-1,3-diene
- English name
- 4,5-dihydrotoluene
- Molecular formula
- C7H10
- Molecular weight
- 94.15
Names & synonyms
2-Methyl-1,3-cyclohexadiene2-methylcyclohexa-1,3-diene1489-57-24,5-Dihydrotoluene1,3-Cyclohexadiene, 2-methyl-JEA80XDY0NEINECS 216-072-33,4-DIHYDROTOLUENEDTXSID7061726RefChem:474775DTXCID8034827216-072-3
Show more names
1,3-Cyclohexadiene, 3-methylUNII-JEA80XDY0NSCHEMBL781187SCHEMBL790988SCHEMBL841213SCHEMBL911012SCHEMBL1400941SCHEMBL1510594
Database identifiers
- CAS
1489-57-2- PubChem CID
- 73885
- DTXSID
DTXSID7061726- ChEBI
CHEBI:189569- UNII
- JEA80XDY0N
- EC Number
- 216-072-3
- Nikkaji
- J206.694G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (2-Methyl-1,3-cyclohexadiene) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Physicochemical properties
- Melting point
- 93 · 93-94 °C
- Boiling point
- 105.68 °C · 105.68°C (estimate)
- Density
- 0.826 · 0.8260
- refractive index
- 1.4662 · 1.4662
- LogP
- 3.009 · 3.009 (est)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYL-1,3-CYCLOHEXADIENE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 80 XDY0N · JEA80XDY0N
- EPA Substance Registry System
- 1 · 1,3-Cyclohexadiene, 2-methyl- (1489-57-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3-Cyclohexadiene, 2-methyl-
Other Safety InformationIMAP assessments - 1,3-Cyclohexadiene, 2-methyl-: Human health tier I assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Cyclohexadiene, 2-methyl-: INACTIVE
Preparation methods
PreparationBy dehalogenation of 1,2-dibromo-1-methyl cyclohexane with sodium ethoxide; purified by distillation over metallic sodium.
Suppliers2 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 2-Methyl-1,3-cyclohexadiene is a hydrocarbon.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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