(3E)-hex-3-ene

• ChemBase ID: 53557
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C(=C\CC)/CC
• Canonical SMILES: CC/C=C/CC
• InChI: InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+
• InChIKey: ZQDPJFUHLCOCRG-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-hex-3-ene; hex-3-ene
• IUPAC Traditional name: trans-3-hexene; 3-hexene
• Synonyms: 3-Hexene; trans-3-Hexene; trans-3-HEXENE; cis-3-HEXENE; 反-3-己烯

Database IDs

• CAS Number: 13269-52-8; 7642-09-3
• EC Number: 236-261-4
• MDL Number: MFCD00009386
• Beilstein Number: 1718859
• PubChem SID: 24868321; 162058320
• PubChem CID: 638066

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7692163
• LogD (pH = 7.4): 2.7692163
• Log P: 2.7692163
• Molar Refractivity: 30.5248 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: -113°C
• Boiling Point: 66-67°C; 67 °C(lit.); 67°C
• Flash Point: -13 °F; -25 °C; -25°C(-13°F)
• Density: 0.677; 0.677 g/mL at 25 °C(lit.); 0.6772 g/ml; 0.679 g/mL at 20 °C; 0.6796 g/ml
• Refractive Index: 1.3940; n20/D 1.394(lit.); n20/D 1.395

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; R:11; R:11-36/37/38
• Safety Statements: 9-16-23-29-33-62; 9-16-29-33-62; S:9-16-25-26-29; S:9-16-29
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-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: ≥97.0% (GC); ≥99%; 98%
• Grade: purum
• Linear Formula: C2H5CH=CHC2H5

DETAILS

MP Biomedicals - 05221995

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05224064

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 447153

Packaging
1, 5 g in ampule