(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

• ChemBase ID: 147886
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1N
• Canonical SMILES: N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
• InChI: InChI=1S/C10H19N/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9H,4-5,11H2,1-3H3/t6-,7+,8-,9-/m1/s1
• InChIKey: VPTSZLVPZCTAHZ-BZNPZCIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
• IUPAC Traditional name: (1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
• Synonyms: (-)-Isopinocampheylamine; (1R,2R,3R,5S)-3-Pinanamine; (1R,2R,3R,5S)-(-)-Isopinocampheylamine; (-)-Isopinocampheylamine; (-)-异松莰烯胺; (1R,2R,3R,5S)-3-蒎烷胺; (1R,2R,3R,5S)-(-)-异松莰烯胺; (-)-异松莰烯胺

Database IDs

• CAS Number: 69460-11-3
• MDL Number: MFCD00192238
• Beilstein Number: 2203898
• PubChem SID: 24864394; 162242067
• PubChem CID: 11744832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2366846
• LogD (pH = 7.4): -0.9652559
• Log P: 1.7915944
• Molar Refractivity: 47.1223 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/18 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.909 g/mL at 25 °C(lit.); 0.914 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.479; n20/D 1.48(lit.)
• Optical Rotation: [α]20/D -41±2°, neat; [α]21/D -42°, neat

Safety Information

• 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: ≥96.0% (sum of enantiomers, GC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C10H19N

DETAILS

Sigma Aldrich - 391654

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 59233

Other Notes
Reagent for determining the enantiomeric purity of acids by amide formation with carbonyldiimidazole and capillary GC1