decahydroquinoline

• ChemBase ID: 149415
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: C1CCC2C(C1)CCCN2
• Canonical SMILES: C1CCC2C(C1)NCCC2
• InChI: InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2
• InChIKey: POTIYWUALSJREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroquinoline
• IUPAC Traditional name: quinoline, decahydro-
• Synonyms: Decahydroquinoline, mixture of cis and trans; decahydroquinoline; 十氢喹啉，顺反异构体混合物

Database IDs

• CAS Number: 2051-28-7
• EC Number: 218-116-7
• MDL Number: MFCD00006695
• PubChem SID: 24847535; 162243580
• PubChem CID: 92911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2944756
• LogD (pH = 7.4): -1.0104389
• Log P: 1.9424007
• Molar Refractivity: 43.0486 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

• Flash Point: 154.4 °F; 68 °C
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4916(lit.)
• Hydrophobicity(logP): 2.367

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H17N

DETAILS

Sigma Aldrich - 125741

Packaging
5 g in glass bottle