1,3-dimethylcyclohexane

• ChemBase ID: 107050
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC1CCCC(C)C1
• Canonical SMILES: CC1CCCC(C1)C
• InChI: InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
• InChIKey: SGVUHPSBDNVHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylcyclohexane
• IUPAC Traditional name: 1,3-dimethylcyclohexane
• Synonyms: 1,3-DIMETHYLCYCLOHEXANE, cis-trans; 1,3-Dimethylcyclohexane, mixture of cis and trans; 1,3-Dimethylcyclohexane, cis + trans; 1,3-二甲基环己烷，顺反异构体混合物; 1,3-二甲基环己烷,顺式+反式

Database IDs

• CAS Number: 591-21-9
• EC Number: 209-707-0
• MDL Number: MFCD00064173
• Beilstein Number: 1900339
• PubChem SID: 24847371; 162093228
• PubChem CID: 11564

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.24145
• LogD (pH = 7.4): 3.24145
• Log P: 3.24145
• Molar Refractivity: 36.7032 cm^3
• Polarizability: 14.776336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-124 °C(lit.); 121-124°C; 124°C
• Flash Point: 48.2 °F; 9 °C; 9°C(48°F)
• Density: 0.767; 0.767 g/ml; 0.767 g/mL at 25 °C(lit.)
• Refractive Index: 1.4260; n20/D 1.426(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 2263; UN2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-65-67; R:18
• Safety Statements: 16-26-36/37/39; 33-36; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H304-H336; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2263 3/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H10(CH3)2

DETAILS

MP Biomedicals - 05202357

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118389

Packaging
25 g in glass bottle