Basic information
- CAS
2207-04-7- Standard SMILES
CC1CCC(C)CC1- InChIKey
QRMPKOFEUHIBNM-UHFFFAOYSA-N- Molecular formula
- C8H16
- Average molar mass
- 112.21 g/mol
- Monoisotopic mass
- 112.12520051
Overview
1,4-dimethylcyclohexane is a cycloalkane that is cyclohexane substituted by a methyl group at positions 1 and 4. It has a role as a plant metabolite and a human metabolite. It derives from a hydride of a cyclohexane.
Names & identifiers
- Preferred name
- 1,4-Dimethylcyclohexane
- IUPAC
- 1,4-dimethylcyclohexane
- English name
- cis-1,4-Dimethylcyclohexane
- Molecular formula
- C8H16
- Molecular weight
- 0
Names & synonyms
1,4-DIMETHYLCYCLOHEXANE589-90-2HexahydroxyleneCyclohexane, 1,4-dimethyl-Hexahydro-p-xylenep-Dimethylcyclohexane1,4-dimethyl cyclohexane1,4-dimethyl-cyclohexaneEINECS 209-663-2NSC 44845DTXSID5075284CHEBI:165732
Show more names
4C75P10R7GNSC-44845pDimethylcyclohexaneRefChem:416872Cyclohexane, 1,4dimethylDTXCID1042497Cyclohexane, 1,4-dimethyl-(8CI)Cyclohexane, 1,4-dimethyl-(8CI)(9CI)
Database identifiers
- CAS
2207-04-7、589-90-2、624-29-3- PubChem CID
- 11523
- DTXSID
DTXSID5075284- ChEBI
CHEBI:165732- UNII
- 417GE5869Y、8NUV3O4B1R
- EC Number
- 209-663-2、210-840-1、218-622-8
- Nikkaji
- J34.004I、J43.405A、J43.406J
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
- 48.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesDensity
Density0.7829 @25 °C
Boiling Point124.4 °C @760 [mm Hg]
Melting Point-87.4 °C
Physical DescriptionClear colorless liquid with an odor like petroleum; [CAMEO]
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
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Hazard information
Hazards SummaryA skin irritant; An aspiration hazard by ingestion (may cause lung damage); May cause organ injury; [Sigma-Aldrich MSDS] See Cyclohexane.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flam. Liq. 2 (100%)
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
Safety & protection
Protective Action Criteria (PAC)
150 [ppm]
1700 [ppm]
10000 [ppm]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Suppliers28 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]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe
Related reactions
1 records
Compound notes
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