1-[(1,2,3,4,5,6-13C6)cyclohexyl](1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 136490
• Molecular Formular: C12H16
• Molecular Mass: 172.16729806
• Monoisotopic Mass: 172.16545857
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13CH]1[13CH2][13CH2][13CH2][13CH2][13CH2]1
• Canonical SMILES: [13CH2]1[13CH2][13CH2][13CH]([13CH2][13CH2]1)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: IGARGHRYKHJQSM-WCGVKTIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2,3,4,5,6-^1^3C₆)cyclohexyl](1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-[(1,2,3,4,5,6-^1^3C₆)cyclohexyl](1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Cyclohexylbenzene-13C12,d16; Phenylcyclohexane-13C12, d16

Database IDs

• MDL Number: MFCD19443634
• PubChem SID: 162230760
• PubChem CID: 71309854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.088235
• LogD (pH = 7.4): 4.088235
• Log P: 4.088235
• Molar Refractivity: 52.2496 cm^3
• Polarizability: 20.64609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-7 °C(lit.)
• Boiling Point: 239-240 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.112 g/mL at 25 °C
• Mass Shift: M+28

Safety Information

• German water hazard class: 2
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 187.66 by atom % calculation
• Linear Formula: 13C6D513C6D11

DETAILS

Sigma Aldrich - 741159

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.