3,3-dimethylbutanoyl chloride

• ChemBase ID: 145863
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CC(C)(C)CC(=O)Cl
• Canonical SMILES: ClC(=O)CC(C)(C)C
• InChI: InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• InChIKey: BUTKIHRNYUEGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutanoyl chloride
• IUPAC Traditional name: 3,3-dimethylbutanoyl chloride
• Synonyms: tert-Butylacetyl chloride; 3,3-Dimethylbutyryl chloride; 3,3-Dimethylbutyryl chloride; tert-Butylacetyl chloride; 叔丁基乙酰氯; 3,3-二甲基丁酰氯; 叔丁基乙酰氯

Database IDs

• CAS Number: 7065-46-5
• EC Number: 230-356-4
• MDL Number: MFCD00000737
• Beilstein Number: 1740421
• PubChem SID: 24892102; 24851628; 162240064
• PubChem CID: 81514

CALCULATED PROPERTIES

• Polarizability: 13.728553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0421546
• LogD (pH = 7.4): 2.0421546
• Log P: 2.0421546
• Molar Refractivity: 34.7538 cm^3

PROPERTIES

Physical Property

• Boiling Point: 127-129 °C(lit.); 128-130°C
• Flash Point: 21 °C; 21°C(69°F); 69.8 °F
• Density: 0.967; 0.969 g/mL at 25 °C(lit.)
• Refractive Index: 1.4230; n20/D 1.421(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H315-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); 98+%; 99%
• Grade: puriss.
• Linear Formula: (CH3)3CCH2COCl

DETAILS

Sigma Aldrich - B88802

Packaging
25, 100 g in glass bottle