3-methylidenepentane

• ChemBase ID: 149410
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: CCC(=C)CC
• Canonical SMILES: CCC(=C)CC
• InChI: InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3
• InChIKey: RYKZRKKEYSRDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylidenepentane
• IUPAC Traditional name: 2-ethyl-1-butene
• Synonyms: 1,1-Diethylethylene; 2-Ethyl-1-butene; 2-乙基-1-丁烯

Database IDs

• CAS Number: 760-21-4
• EC Number: 212-078-5
• MDL Number: MFCD00009341
• Beilstein Number: 1697102
• PubChem SID: 24894415; 162243575; 24845432
• PubChem CID: 12970

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6259425
• LogD (pH = 7.4): 2.6259425
• Log P: 2.6259425
• Molar Refractivity: 29.1333 cm^3
• Polarizability: 11.603333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -131.5--131 °C(lit.); -132°C
• Boiling Point: 63-64°C; 64-65 °C(lit.)
• Flash Point: -10 °C; 14 °F; -26°C(-14°F)
• Auto Ignition Point: 599 °F
• Density: 0.689; 0.689 g/mL at 25 °C(lit.)
• Refractive Index: 1.3960; n20/D 1.396(lit.); n20/D 1.397

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-43-51/53
• Safety Statements: 26-37; 36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H317
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: CH3CH2C(C2H5)=CH2

DETAILS

Sigma Aldrich - E14705

Packaging
5, 25 g in ampule