hepta-1,6-diene

• ChemBase ID: 109547
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C=CCCCC=C
• Canonical SMILES: C=CCCCC=C
• InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
• InChIKey: GEAWFZNTIFJMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hepta-1,6-diene
• IUPAC Traditional name: 1,6-heptadiene
• Synonyms: 1,6-Heptadiene; 1,6-HEPTADIENE; 1,6-庚二烯

Database IDs

• CAS Number: 3070-53-9
• MDL Number: MFCD00008667
• Beilstein Number: 1731760
• PubChem SID: 24855663; 162095267
• PubChem CID: 16968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9677305
• LogD (pH = 7.4): 2.9677305
• Log P: 2.9677305
• Molar Refractivity: 34.0974 cm^3
• Polarizability: 13.22541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -129.4--129 °C(lit.)
• Boiling Point: 89-90 °C(lit.)
• Flash Point: 15.8 °F; 16 °F; -9 °C
• Density: 0.714 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414; n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-65
• Safety Statements: 16-26-62
• GHS Pictograms: GHS02; GHS07; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH2=CH(CH2)3CH=CH2

DETAILS

MP Biomedicals - 05211535

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 258849

Packaging
1 g in ampule