N-(prop-2-en-1-yl)cyclopentanamine

• ChemBase ID: 34822
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: C(=C)CNC1CCCC1
• Canonical SMILES: C=CCNC1CCCC1
• InChI: InChI=1S/C8H15N/c1-2-7-9-8-5-3-4-6-8/h2,8-9H,1,3-7H2
• InChIKey: CTSIKBGUCQWRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)cyclopentanamine
• IUPAC Traditional name: N-(prop-2-en-1-yl)cyclopentanamine
• Synonyms: N-Allylcyclopentylamine; N-Allyl-N-cyclopentylamine; N-烯丙基环戊胺

Database IDs

• CAS Number: 55611-39-7
• MDL Number: MFCD00075590
• PubChem SID: 24863273; 160998129
• PubChem CID: 5062349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3283998
• LogD (pH = 7.4): -0.6640752
• Log P: 1.8930732
• Molar Refractivity: 40.2693 cm^3
• Polarizability: 16.06087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-160 °C(lit.)
• Flash Point: 113 °F; 45 °C
• Density: 0.855 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C5H9NHCH2CH=CH2

DETAILS

Sigma Aldrich - 374016

Packaging
1, 5 g in glass bottle