3,3-Dimethylbutanoyl chloride
Basic information
- CAS
7065-46-5- Standard SMILES
CC(C)(C)CC(=O)Cl- InChIKey
BUTKIHRNYUEGKB-UHFFFAOYSA-N- Molecular formula
- C6H11ClO
- Average molar mass
- 134.6 g/mol
- Monoisotopic mass
- 134.0498427
Names & identifiers
- Preferred name
- 3,3-Dimethylbutanoyl chloride
- IUPAC
- 3,3-dimethylbutanoyl chloride
- English name
- 3,3-Dimethylbutyryl chloride
- Molecular formula
- C6H11ClO
- Molecular weight
- 134.6
Names & synonyms
7065-46-53,3-dimethylbutanoyl chlorideButanoyl chloride, 3,3-dimethyl-DTXSID4064557RefChem:1065631DTXCID5046724230-356-43,3-Dimethylbutyryl chloridetert-Butylacetyl chloridet-Butylacetyl chlorideMFCD00000737Butyryl chloride, 3,3-dimethyl-
Show more names
TBACAKOS BBS-000039283,3-DimethylbutyrylbutylacetylchlorideChloroacetoacetamidesDiMethylbutyryl chlorid
neohexanoyl chlorideter-butylacetyl chlorideneopentylcarbonyl chloridetert-Butyl acetyl chloride3,3-Dimethylbutyroyl chloride3,3-dimethyl-butyric acid chloride3,3-Dimethylbutanoyl chloride; 3,3-Dimethylbutanoic acid chloride; 3,3-Dimethylbutyric acid chloride; 3,3-Dimethylbutyryl chloride; Tert-butylacetyl chloride; tert-Butylacetyl chlorideEINECS 230-356-4
Database identifiers
- CAS
7065-46-5- PubChem CID
- 81514
- DTXSID
DTXSID4064557- EC Number
- 230-356-4
- Nikkaji
- J208.115F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 91.2
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 127 · 127-129 °C (lit.)
- Density
- 0.969 g/mL · 0.969 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.421(lit.)
- Flash point
- 70 °F · 70 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 1740421 · 1740421
- InChI
- InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
- InChIKey
- BUTKIHRNYUEGKB-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)CC(C)(C)C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P332+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 3,3-dimethylbutyryl chloride (EC: 230-356-4)
Butanoyl chloride, 3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- F
- 9-13-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2924 3/PG 2
- hs_code
- 29159000
- risk_code
- 10-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoyl chloride, 3,3-dimethyl-: INACTIVE
Applications
Uses3,3-Dimethylbutyryl Chloride is a useful compound in organic synthesis.
Upstream & downstream products
Downstream products
Related reactions
327 records
Compound notes
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