1-methylcyclopent-1-ene

• ChemBase ID: 110915
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC1=CCCC1
• Canonical SMILES: CC1=CCCC1
• InChI: InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3
• InChIKey: ATQUFXWBVZUTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopent-1-ene
• IUPAC Traditional name: cyclopentene, 1-methyl-
• Synonyms: 1-Methylcyclopentene; 1-Methyl-1-cyclopentene; 1-METHYL-1-CYCLOPENTENE; 1-甲基环戊烯

Database IDs

• CAS Number: 693-89-0
• EC Number: 211-762-0
• MDL Number: MFCD00001397
• Beilstein Number: 1900640
• PubChem SID: 162096976; 24896892; 24884734
• PubChem CID: 12746

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1042829
• LogD (pH = 7.4): 2.1042829
• Log P: 2.1042829
• Molar Refractivity: 28.4036 cm^3
• Polarizability: 10.853355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -142°C
• Boiling Point: 72 °C/754 mmHg(lit.); 73-75°C; 75-77 °C(lit.)
• Flash Point: -17°C(1°F); -19 °C; -2.2 °F
• Density: 0.778 g/mL at 20 °C(lit.); 0.779; 0.78 g/mL at 25 °C(lit.)
• Refractive Index: 1.4310; n20/D 1.432

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65; R:36/37/38
• Safety Statements: 16-62; 7-33-60; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: C5H7CH3
• Empirical Formula (Hill Notation): C6H10

DETAILS

MP Biomedicals - 05216958

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M39806

Packaging
5, 25 g in ampule

REFERENCES

• Undergoes [2+2] cycloaddition with dichloroketene (generated in situ from trichloroacetyl chloride) to give a dichlorobicylo[3.2.0]heptanone derivative. Treatment with n-BuLi, then acetic anhydride gives a ?-chloroenol acetate, RuO₄ cleavage of which gives the cis-dicarboxylic acid: Org. Synth. Coll., 8, 377 (1993):