8-methylnon-6-enoyl chloride

• ChemBase ID: 135547
• Molecular Formular: C10H17ClO
• Molecular Mass: 188.69438
• Monoisotopic Mass: 188.09679284
• SMILES: CC(C)/C=C/CCCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCC/C=C/C(C)C
• InChI: InChI=1S/C10H17ClO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3
• InChIKey: JDZRIGWDAPNYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylnon-6-enoyl chloride
• IUPAC Traditional name: 8-methylnon-6-enoyl chloride
• Synonyms: 8-Methyl-6-nonenoyl chloride; 反-8-甲基-6-壬酰氯

Database IDs

• CAS Number: 95636-02-5
• MDL Number: MFCD06797318
• PubChem SID: 162229821; 24885257
• PubChem CID: 6442332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6030293
• LogD (pH = 7.4): 3.6030293
• Log P: 3.6030293
• Molar Refractivity: 54.4003 cm^3
• Polarizability: 20.831472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 0.940 g/mL at 25 °C
• Refractive Index: n/D 1.4516

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H17ClO