[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine

• ChemBase ID: 103164
• Molecular Formular: C20H31N
• Molecular Mass: 285.46684
• Monoisotopic Mass: 285.24565
• SMILES: CC(C)c1ccc2c(CCC3C(C)(CN)CCCC23C)c1
• Canonical SMILES: NCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3
• InChIKey: JVVXZOOGOGPDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine
• IUPAC Traditional name: (7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
• Synonyms: (7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine; D(+)-Dehydroabietylamine; 1,4a-Dimethyl-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine; (+)-DEHYDROABIETYLAMINE

Database IDs

• CAS Number: 1446-61-3
• EC Number: 215-899-7
• PubChem SID: 162090627
• PubChem CID: 106831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.154397
• LogD (pH = 7.4): 2.7766933
• Log P: 5.1694193
• Molar Refractivity: 91.159 cm^3
• Polarizability: 36.02397 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C
• Vapor Pressure: 4.2 x 10-6 mm Hg

Safety Information

• Storage Condition: 2-8°C
• RTECS: TP8701000

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02150787

Resolving agent for carboxylic acids.