(2H12)cyclohexane

• ChemBase ID: 106229
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C1CCCCC1
• Canonical SMILES: C1CCCCC1
• InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
• InChIKey: XDTMQSROBMDMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)cyclohexane
• IUPAC Traditional name: (^2H₁₂)cyclohexane
• Synonyms: Cyclohexane-d12; Cyclohexane-d; CYCLOHEXANE-D₁₂; 环己烷-d12

Database IDs

• CAS Number: 1735-17-7
• EC Number: 217-077-3
• MDL Number: MFCD00044212
• Beilstein Number: 1908842
• PubChem SID: 24856344; 162087216; 24849172
• PubChem CID: 123129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.667412
• LogD (pH = 7.4): 2.667412
• Log P: 2.667412
• Molar Refractivity: 27.606 cm^3
• Polarizability: 11.082252 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid in prescored ampoules, 1g/ampoule
• Melting Point: 6.5°C
• Boiling Point: 80.7 °C(lit.); 81°C
• Flash Point: -.4 °F; -18 °C; -18°C(-1°F)
• Density: 0.89; 0.893 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.421(lit.)
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1145; UN1145
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62; 9-16-33-60-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1145 3/PG 2

Product Information

• Purity: 99.7%
• Isotopic Purity: 99.5 atom % D; 99.6 atom % D
• Packaging: pkg of 10 × 1 mL
• Linear Formula: C6D12

DETAILS

MP Biomedicals - 02510712

C₆D₁₂
Purity: 99.7% D atom.
d= 0.89 gm/ml
Flammable Liquid, UN 1145

Sigma Aldrich - 269735

Packaging
10×1 mL in ampule

Sigma Aldrich - 308749

Packaging
Packaged in prescored ampule

Sigma Aldrich - 151866

Packaging
1, 5, 10 g in ampule