decahydroisoquinoline

• ChemBase ID: 146418
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: C1CCC2CNCCC2C1
• Canonical SMILES: C1CCC2C(C1)CNCC2
• InChI: InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2
• InChIKey: NENLYAQPNATJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroisoquinoline
• IUPAC Traditional name: decahydroisoquinoline
• Synonyms: decahydroisoquinoline; Decahydroisoquinoline; Perhydroisoquinoline; 十氢异喹啉; 全氢异喹啉

Database IDs

• CAS Number: 6329-61-9
• EC Number: 228-702-4
• MDL Number: MFCD00012096
• PubChem SID: 162240614; 24855879
• PubChem CID: 97812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4992831
• LogD (pH = 7.4): -1.1184692
• Log P: 1.734891
• Molar Refractivity: 43.2554 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-214 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4904(lit.)
• Hydrophobicity(logP): 2.367

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 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

Product Information

• Purity: 95%; 95+%; 96%
• Compostion: (mixture of cis and trans)
• Empirical Formula (Hill Notation): C9H17N

DETAILS

Sigma Aldrich - 262595

Packaging
10 g in glass bottle