1-(2H3)methyl(2H11)cyclohexane

• ChemBase ID: 148690
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: C1CCC(CC1)C
• Canonical SMILES: CC1CCCCC1
• InChI: InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
• InChIKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl(^2H₁₁)cyclohexane
• IUPAC Traditional name: 1-(^2H₃)methyl(^2H₁₁)cyclohexane
• Synonyms: Methylcyclohexane-d14; Methylcyclohexane-d; 甲基环己烷-d14

Database IDs

• CAS Number: 10120-28-2
• EC Number: 233-325-3
• MDL Number: MFCD00001498
• PubChem SID: 162242865; 24858473
• PubChem CID: 524602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.954431
• LogD (pH = 7.4): 2.954431
• Log P: 2.954431
• Molar Refractivity: 32.1546 cm^3
• Polarizability: 12.929294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -126°C
• Boiling Point: 101 °C; 101°C
• Flash Point: 24.8 °F; -4 °C
• Density: 0.88 g/mL at 25 °C(lit.); 0.880
• Refractive Index: n20/D 1.4189(lit.)
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2296; UN2296
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-51/53-65-67
• Safety Statements: 9-16-33-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H411; H225-H304-H315-H336-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331
• RID/ADR: UN 2296 3/PG 2

Product Information

• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 112.20 by atom % calculation; mol wt 112.30
• Linear Formula: C6D11CD3

DETAILS

Sigma Aldrich - 306053

Packaging
1, 5 g in ampule