(1r,3r,5r,7r)-1,3-dimethyladamantane

• ChemBase ID: 149714
• Molecular Formular: C12H20
• Molecular Mass: 164.2872
• Monoisotopic Mass: 164.15650064
• SMILES: C[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C2)C3)C
• Canonical SMILES: C[C@]12C[C@@H]3C[C@@H](C1)C[C@](C2)(C3)C
• InChI: InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+
• InChIKey: CWNOIUTVJRWADX-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r,5r,7r)-1,3-dimethyladamantane
• IUPAC Traditional name: (1r,3r,5r,7r)-1,3-dimethyladamantane
• Synonyms: 1,3-Dimethyladamantane; 1,3-二甲基金刚烷

Database IDs

• CAS Number: 702-79-4
• EC Number: 211-870-8
• MDL Number: MFCD00074755
• PubChem SID: 24851287; 162243876
• PubChem CID: 12800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4881308
• LogD (pH = 7.4): 3.4881308
• Log P: 3.4881308
• Molar Refractivity: 51.1462 cm^3
• Polarizability: 20.677776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 127.4 °F; 53 °C
• Density: 0.886 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C12H20

DETAILS

Sigma Aldrich - 187836

Packaging
5 g in glass bottle