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

• ChemBase ID: 108315
• Molecular Formular: C20H31N
• Molecular Mass: 285.46684
• Monoisotopic Mass: 285.24565
• SMILES: CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1
• Canonical SMILES: NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(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/t18-,19-,20+/m0/s1
• InChIKey: JVVXZOOGOGPDRZ-SLFFLAALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine
• IUPAC Traditional name: [(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
• Synonyms: 1,4a-Dimethyl-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine; (+)-Dehydroabietylamine; DEHYDROABIETYLAMINE; 1,4a-二甲基-7-异丙基-1,2,3,4,4a,9,10,10a-八氢-1-菲甲胺; 脱氢枞胺

Database IDs

• CAS Number: 1446-61-3
• EC Number: 215-899-7
• MDL Number: MFCD00213430
• Beilstein Number: 3084620
• PubChem SID: 24846693; 162093954
• PubChem CID: 62034

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: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.546(lit.)
• Optical Rotation: [α]20/D +41±2°, c = 1% in ethanol; [α]20/D +56.1°, c = 2.4 in pyridine

Safety Information

• RTECS: TP8701000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ~60% (GC); 60%
• Grade: technical; technical grade
• Compostion: high molecular weight primary amines, 90%
• Empirical Formula (Hill Notation): C20H31N

DETAILS

MP Biomedicals - 05206899

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 105198

Packaging
100 g in glass bottle

Sigma Aldrich - 30752

Other Notes
Base used for the resolution of acids1,2