4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 198350
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)
• InChIKey: KPWKPGFLZGMMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: (1S)-(-)-Camphanic acid; (1S)-(-)-莰烷酸

Database IDs

• CAS Number: 13429-83-9
• EC Number: 236-552-6
• MDL Number: MFCD00044948
• Beilstein Number: 84570
• PubChem SID: 164254260
• PubChem CID: 114518

CALCULATED PROPERTIES

• Acid pKa: 3.7547987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017402854
• LogD (pH = 7.4): -1.5541
• Log P: 1.7284589
• Molar Refractivity: 46.9173 cm^3
• Polarizability: 19.06304 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%
• Classification: Derivatives & analogs of Natural Compounds