(2E)-3,7-dimethylocta-2,6-dienenitrile

• ChemBase ID: 121765
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: N#C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: N#C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+
• InChIKey: HLCSDJLATUNSSI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3,7-dimethylocta-2,6-dienenitrile; 3,7-dimethylocta-2,6-dienenitrile
• IUPAC Traditional name: (2E)-3,7-dimethylocta-2,6-dienenitrile; 3,7-dimethylocta-2,6-dienenitrile
• Synonyms: (E)-3,7-dimethylocta-2,6-dienenitrile; 3,7-Dimethyl-2,6-octadienenitrile; 3,7-二甲基-2,6-辛二烯腈

Database IDs

• CAS Number: 5146-66-7
• EC Number: 225-918-0
• MDL Number: MFCD00001926
• PubChem SID: 24902065; 24849692; 162216118
• PubChem CID: 1551246
• Flavis Number: 16.05

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0472734
• LogD (pH = 7.4): 3.0472734
• Log P: 3.0472734
• Molar Refractivity: 50.0288 cm^3
• Polarizability: 18.541172 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/1.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.853 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53-68
• Safety Statements: 36/37-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H330
• GHS Precautionary statements: P260-P284-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97%; 97%
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCN

DETAILS

Sigma Aldrich - W512508

Packaging
1 sample in glass bottle

Sigma Aldrich - 157678

Packaging
25 g in glass bottle