3,5,5-trimethylhexanoyl chloride

• ChemBase ID: 123391
• Molecular Formular: C9H17ClO
• Molecular Mass: 176.68368
• Monoisotopic Mass: 176.09679284
• SMILES: C(=O)(CC(CC(C)(C)C)C)Cl
• Canonical SMILES: CC(CC(C)(C)C)CC(=O)Cl
• InChI: InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
• InChIKey: GEKPNPPFAYJZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexanoyl chloride
• IUPAC Traditional name: 3,5,5-trimethylhexanoyl chloride
• Synonyms: 3,5,5-trimethylhexanoyl chloride; Isononanoyl chloride; 3,5,5-Trimethylhexanoyl chloride; 异壬酰氯; 3,5,5-三甲基己酰氯

Database IDs

• CAS Number: 36727-29-4
• EC Number: 253-168-4
• MDL Number: MFCD00044028
• PubChem SID: 24866467; 162217744
• PubChem CID: 161929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.218311
• LogD (pH = 7.4): 3.218311
• Log P: 3.218311
• Molar Refractivity: 48.5044 cm^3
• Polarizability: 19.235065 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-190 °C(lit.)
• Flash Point: 140 °C; 284 °F
• Density: 0.93 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• RTECS: MP4560000
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 14-20-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CCH2CH(CH3)CH2COCl

DETAILS

Sigma Aldrich - 422959

Packaging
250 mL in glass bottle