(1r,3R,5S,7r)-3,5-dimethyladamantane-1-carboxylic acid

• ChemBase ID: 140334
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)O)C
• Canonical SMILES: OC(=O)[C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)/t9-,11+,12-,13-
• InChIKey: BSWOQWGHXZTDOO-YYTOVBPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3R,5S,7r)-3,5-dimethyladamantane-1-carboxylic acid
• IUPAC Traditional name: (1r,3R,5S,7r)-3,5-dimethyladamantane-1-carboxylic acid
• Synonyms: 3,5-Dimethyladamantane-1-carboxylic acid; 3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-carboxylic acid; 3,5-二甲基三环[3.3.1.13,7]癸烷-1-羧酸; 3,5-二甲基金刚烷-1-羧酸

Database IDs

• CAS Number: 14670-94-1
• MDL Number: MFCD00188067
• PubChem SID: 162234578; 24885525
• PubChem CID: 713489

CALCULATED PROPERTIES

• Acid pKa: 4.7422576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1529403
• LogD (pH = 7.4): 0.37592545
• Log P: 2.9798706
• Molar Refractivity: 57.3385 cm^3
• Polarizability: 22.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-105 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20O2

DETAILS

Sigma Aldrich - 679984

Packaging
1 g in glass bottle