[(1S,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanamine

• ChemBase ID: 148070
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: CC1([C@H]2CC[C@@H]([C@@H]1C2)CN)C
• Canonical SMILES: NC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C10H19N/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9H,3-6,11H2,1-2H3/t7-,8-,9-/m0/s1
• InChIKey: SYJBFPCQIJQYNV-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanamine
• IUPAC Traditional name: [(1S,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanamine
• Synonyms: (-)-cis-Myrtanylamine; (-)-顺-6,6-二甲基双环[3.1.1]-2-氨甲基

Database IDs

• CAS Number: 38235-68-6
• MDL Number: MFCD00001349
• PubChem SID: 162242248; 24850900
• PubChem CID: 11194443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2824758
• LogD (pH = 7.4): -0.86626136
• Log P: 1.7416342
• Molar Refractivity: 47.3815 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-99 °C/27 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.915 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4877(lit.)
• Optical Rotation: [α]22/D -30.5°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H19N

DETAILS

Sigma Aldrich - 180807

Packaging
1 g in glass bottle
10 g in poly bottle