CAS 5856-77-9 2,2-Dimethylbutyryl chloride (HCID 79958)

Names & identifiers

Preferred name: 2,2-Dimethylbutyryl chloride
IUPAC: 2,2-dimethylbutanoyl chloride
English name: 2,2-Dimethylbutyryl chloride
Molecular formula: C6H11ClO
Molecular weight: 134.6

Names & synonyms

2,2-Dimethylbutyryl chloride5856-77-92,2-dimethylbutanoyl chlorideEINECS 227-478-5DTXSID00207274EC 227-478-5RefChem:441400DTXCID00129765227-478-52,2-DimethylbutyrylchlorideButanoyl chloride, 2,2-dimethyl-MFCD03093071

Show more names

Dimethylbutyrylchloride2,2-dimethylbutyl chloride2,2 DiMethylbutiryl chloride2,2-DimethylbutyrylChloride>2,2-Dimethylbutyricacidchloride2,2-dimethylbutyryl chloride / simvastatin intermediate

2,2-dimethyl-butyryl chloride2,2-dimethyl butyryl chloride2,2-dimethylbutyric acid chloride2,2-Dimethylbutanoyl Chloride; 2,2-Dimethylbutyric Acid Chloride; 2,2-Dimethylbutyryl Chloride;XKZ78Q3WJ3SCHEMBL388297SCHEMBL15285112AKOS009158285

Database identifiers

CAS: 5856-77-9
PubChem CID: 79958
DTXSID: DTXSID00207274
UNII: XKZ78Q3WJ3
EC Number: 227-478-5
Nikkaji: J218.104E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 96.7

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -20 °C · -20 °C
Boiling point: 133 °C · 133°C
Density: 0 · 0,98 g/cm3
refractive index: 1.424 · 1.4240
Flash point: 29 °C · 29°C
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: Chloroform, Ethyl Acetate
form: Oil
color: Clear Colorless
Water Solubility: Reacts with water. Soluble in chloroform and ethyl acetate.
Sensitive: Moisture Sensitive
BRN: 1743935 · 1743935
InChI: InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C(C)(C)CC
CAS DataBase Reference: 5856 · 5856-77-9(CAS DataBase Reference)
FDA UNII: 78 Q3WJ3 · XKZ78Q3WJ3
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 226 · H226-H290-H314-H318
Precautionary statements: 210 · P210-P233-P234-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P390-P403+P235-P405-P406-P501-P260h-P303+P361+P353-P305+P351+P338-P501a
Hazard Codes: C
Risk Statements: 10 · 10-34-43
Safety Statements: 26 · 26-36/37/39-45-36/37-20
RIDADR: 2924 · 2924
WGK Germany: 3 · WGK 3
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29159000 · 29159000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (99.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P390, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 113 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5419

Hazard Classes and CategoriesFlam. Liq. 3 (99.1%)

Safety data

wgk: WGK 3
ridadr: 2924
hs_code: 29159000
risk_code: 10-34-43
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: C
safety_code: 26-36/37/39-45-36/37-20
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H226-H290-H314-H318
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
Precautionary statements: P210-P233-P234-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P390-P403+P235-P405-P406-P501-P260h-P303+P361+P353-P305+P351+P338-P501a

Chemistry & industry

Applications

Uses2,2-Dimethylbutyryl chloride is a reagent that is used in the synthesis of 4α,5-Dihydro Simvastatin, the drug, is sold under the trade name Zocor. Zocor is a competitive inhibitor of HMG-CoA reductase.