nona-1,8-diene

• ChemBase ID: 147397
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: C=CCCCCCC=C
• Canonical SMILES: C=CCCCCCC=C
• InChI: InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2
• InChIKey: VJHGSLHHMIELQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nona-1,8-diene
• IUPAC Traditional name: 1,8-nonadiene
• Synonyms: 1,8-Nonadiene; 1,8-壬二烯

Database IDs

• CAS Number: 4900-30-5
• EC Number: 225-527-5
• MDL Number: MFCD00008669
• PubChem SID: 162241585; 24855671
• PubChem CID: 78612

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.856868
• LogD (pH = 7.4): 3.856868
• Log P: 3.856868
• Molar Refractivity: 43.2994 cm^3
• Polarizability: 16.916939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.74 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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 3

Product Information

• Purity: 99%
• Linear Formula: H2C=CH(CH2)5CH=CH2

DETAILS

Sigma Aldrich - 258954

Packaging
5 g in ampule