Basic information
- CAS
591-21-9- Standard SMILES
CC1CCCC(C)C1- InChIKey
SGVUHPSBDNVHKL-UHFFFAOYSA-N- Molecular formula
- C8H16
- Average molar mass
- 112.21 g/mol
- Monoisotopic mass
- 112.12520051
Names & identifiers
- Preferred name
- 1,3-Dimethylcyclohexane
- IUPAC
- 1,3-dimethylcyclohexane
- English name
- 1,3-Dimethylcyclohexane
- Molecular formula
- C8H16
- Molecular weight
- 112.21
Names & synonyms
1,3-DIMETHYLCYCLOHEXANE591-21-9Cyclohexane, 1,3-dimethyl-1,3-Dimethylcyclohexane,c&tm-DimethylcyclohexaneEINECS 209-707-0UNII-GXC28JSY8GGXC28JSY8GDTXSID108587311,3-Dimethylcyclohexane cis-transcis,trans-1,3-DimethylcyclohexaneUN 2263
Show more names
hexahydroxyleneHEXAHYDRO-M-XYLENECyclohexane Impurity 3311,3-DIMETHYLCYCLOHEXANE1,3-DiMethylcyclohexane (1S,3S)-1,3-Dimethylcyclohexane
RefChem:72730Cyclohexane, 1,3dimethylDTXCID10809465209-707-0InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2HSGVUHPSBDNVHKL-UHFFFAOYSA-NUN226313-Dimethylcyclohexane
Database identifiers
- CAS
591-21-9- PubChem CID
- 11564
- DTXSID
DTXSID10858731- ChEMBL
CHEMBL1952259- EC Number
- 209-707-0
- Nikkaji
- J135.638K
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 58.4
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesDensity
Vapor Pressure21.4 [mmHg]
Physical DescriptionColorless liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- -71.62 °C · -71.62°C (estimate)
- Boiling point
- 121 · 121-124 °C(lit.)
- Density
- 0.767 g/mL · 0.767 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.426(lit.)
- Flash point
- 49 °F · 49 °F
- storage temp.
- Flammables area
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor Threshold
- 0.33 ppm · 0.33ppm
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (92.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCyclohexane, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryExplosive mixtures can be produced with air; Highly flammable; An irritant; [Aldrich MSDS] May have anesthetic effects causing drowsiness, dizziness, and headache; Overexposure may cause skin and eye irritation; [ChemSampCo MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (92.5%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2263 3/PG 2
- hs_code
- 2902.19.0050
- risk_code
- 11-36/37/38
- Signal word
- Danger
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate and special solvent (a mixture of all isomers); [Hawley]
Applications
Uses1,3-Dimethylcyclohexane was used to study ring opening reaction of 1,3-dimethylcyclohexane over Iridium catalysts modified by the addition of K and Ni.
General Descriptioncis-1,3-Dimethylcyclohexane undergoes ring opening reaction via dicarbene mechanism in the presence of iridium catalyst supported on SiO2.
Suppliers33 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
南通合润生物科技有限公司18362409333 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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