(1R,3S)-1,3-dimethylcyclohexane

• ChemBase ID: 112319
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C[C@H]1CCC[C@@H](C)C1
• Canonical SMILES: C[C@@H]1CCC[C@@H](C1)C
• InChI: InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+
• InChIKey: SGVUHPSBDNVHKL-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,3-dimethylcyclohexane
• IUPAC Traditional name: (1R,3S)-1,3-dimethylcyclohexane
• Synonyms: cis-1,3-DIMETHYLCYCLOHEXANE; cis-1,3-Dimethylcyclohexane; 顺-1,3-二甲基环己烷

Database IDs

• CAS Number: 638-04-0
• EC Number: 211-316-5
• MDL Number: MFCD00001507
• PubChem SID: 162098243; 24847369
• PubChem CID: 252361

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

• Melting Point: -76°C
• Boiling Point: 120 °C(lit.); 120°C
• Flash Point: 42.8 °F; 6 °C
• Auto Ignition Point: 583 °F
• Density: 0.784 g/ml; 0.784 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.)
• Vapor Pressure: 40.5 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:10
• Safety Statements: 16-29-33; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: 99%
• Linear Formula: C6H10(CH3)2

DETAILS

MP Biomedicals - 05223496

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118362

Packaging
5, 25 g in glass bottle