hept-3-ene

• ChemBase ID: 108991
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCC/C=C/CC
• Canonical SMILES: CCC/C=C/CC
• InChI: InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3
• InChIKey: WZHKDGJSXCTSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-3-ene; (3E)-hept-3-ene
• IUPAC Traditional name: hept-3-ene; 3-heptene (cis)
• Synonyms: 3-HEPTENE; 3-Heptene; 3-Heptene, cis + trans; trans-3-Heptene; 3-庚烯; 3-庚烯, 顺式+反式; 反-3-庚烯

Database IDs

• CAS Number: 7642-10-6; 592-78-9; 14686-14-7
• EC Number: 209-769-9; 238-728-8
• MDL Number: MFCD00009475
• Beilstein Number: 1719014; 1719016
• PubChem SID: 24874067; 162095677; 24847004
• PubChem CID: 5357259

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.213785
• LogD (pH = 7.4): 3.213785
• Log P: 3.213785
• Molar Refractivity: 35.1258 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -137--136.6 °C(lit.)
• Boiling Point: 94 °C(lit.); 95-96 °C(lit.); 95-96°C
• Flash Point: -1 °C; 19.4 °F; 30.2 °F; -7 °C
• Density: 0.698 g/mL at 25 °C(lit.); 0.702 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.403(lit.); n20/D 1.405

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38-65; 11-65
• Safety Statements: 16-26-36-62; 16-62; 33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P261-P301 + P310-P305 + P351 + P338-P331; 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: ≥95% (GC); 94%; 99%
• Grade: technical
• Linear Formula: CH3CH2CH2CH=CHC2H5; CH3CH2CH2CH=CHCH2CH3

DETAILS

MP Biomedicals - 05209452

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 51920

Packaging
5 mL in glass bottle