1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

• ChemBase ID: 102897
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1
• Canonical SMILES: CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C
• InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
• InChIKey: RSWGJHLUYNHPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: abietic acid
• Synonyms: Sylvic Acid; 13-Isopropylpodocarpa-7,13-Dien-15-oic Acid; ABIETIC ACID COMMERCIAL GRADE

Database IDs

• CAS Number: 514-10-3
• EC Number: 208-178-3
• PubChem SID: 162088779
• PubChem CID: 90895

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.9930508
• LogD (pH = 7.4): 2.2175677
• Log P: 4.952565
• Molar Refractivity: 91.214195 cm^3
• Polarizability: 35.413227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.589813
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 139-142°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TP8580000

DETAILS

MP Biomedicals - 02105062

Commercial Grade
Purity: 65-70%