1-(cyclohex-1-en-1-yl)pyrrolidine

• ChemBase ID: 77744
• Molecular Formular: C10H17N
• Molecular Mass: 151.24868
• Monoisotopic Mass: 151.13609955
• SMILES: N1(C2=CCCCC2)CCCC1
• Canonical SMILES: C1CCC(=CC1)N1CCCC1
• InChI: InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2
• InChIKey: KTZNVZJECQAMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-en-1-yl)pyrrolidine
• IUPAC Traditional name: 1-(cyclohex-1-en-1-yl)pyrrolidine
• Synonyms: 1-(1-Pyrrolidino)cyclohexene; 1-(1-Pyrrolidinyl)cyclohexene; 1-(1-Cyclohexen-1-yl)pyrrolidine; 1-(1-Cyclohexen-1-yl)pyrrolidine; 1-Pyrrolidino-1-cyclohexene; 1-Cyclohex-1-en-1-ylpyrrolidine; 1-(1-吡咯烷)环己烯; 1-(1-吡咯烷)环己烯; 1-吡咯烷-1-环己烯

Database IDs

• CAS Number: 1125-99-1
• EC Number: 214-414-6
• MDL Number: MFCD00003163
• Beilstein Number: 114797
• PubChem SID: 162042613; 24898847
• PubChem CID: 70768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4181565
• LogD (pH = 7.4): -0.75824594
• Log P: 2.062981
• Molar Refractivity: 50.0367 cm^3
• Polarizability: 18.604511 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C/15 mmHg(lit.); 114-115°C/15mm; 114-115°C/15mm
• Flash Point: 102.2 °F; 39 °C; 39°C; 66°C(151°F)
• Density: 0.94 g/mL at 25 °C(lit.); 0.940
• Refractive Index: 1.5217; n20/D 1.5217(lit.)

Safety Information

• Storage Warning: Air Sensitive; 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; 36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H17N

DETAILS

Sigma Aldrich - P74001

Packaging
25 g in glass bottle

REFERENCES

• For applications of enamines, see 4-(1-Cyclohexen-1-yl)morpholine, B22004.