hept-2-ene

• ChemBase ID: 108998
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCCC/C=C/C
• Canonical SMILES: CCCC/C=C/C
• InChI: InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3
• InChIKey: OTTZHAVKAVGASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-ene; (2E)-hept-2-ene
• IUPAC Traditional name: 2-heptene; 2-heptene (trans)
• Synonyms: 2-HEPTENE,CIS; trans-2-Heptene; 反-2-庚烯

Database IDs

• CAS Number: 6443-92-1; 14686-13-6
• EC Number: 238-727-2
• MDL Number: MFCD00009506
• Beilstein Number: 1719390
• PubChem SID: 162094725; 24895575
• PubChem CID: 639662

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

• Boiling Point: 98 °C(lit.)
• Flash Point: 30.2 °F
• Density: 0.701 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)
• Vapor Pressure: 88 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-36/37/38-65
• Safety Statements: 16-26-36-62
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-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: 99%
• Linear Formula: CH3(CH2)3CH=CHCH3

DETAILS

MP Biomedicals - 05209475

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H3410

Packaging
1 g in ampule