1,1-Dichloro-3,3-dimethylbutane
Basic information
- CAS
6130-96-7- Standard SMILES
CC(C)(C)CC(Cl)Cl- InChIKey
BLRPQFOUUPCTED-UHFFFAOYSA-N- Molecular formula
- C6H12Cl2
- Average molar mass
- 155.06 g/mol
- Monoisotopic mass
- 154.0316058
Names & identifiers
- Preferred name
- 1,1-Dichloro-3,3-dimethylbutane
- IUPAC
- 1,1-dichloro-3,3-dimethylbutane
- English name
- 1,1-DICHLORO-3,3-DIMETHYLBUTANE
- Molecular formula
- C6H12Cl2
- Molecular weight
- 155.07
Names & synonyms
1,1-Dichloro-3,3-dimethylbutane6130-96-7W2XE8UK3HFButane, 1,1-dichloro-3,3-dimethyl-EINECS 228-101-7NSC-76601DTXSID70210210NSC 76601RefChem:71039DTXCID70132701228-101-7BLRPQFOUUPCTED-UHFFFAOYSA-N
Show more names
1,1-Dichloro-3,3-dimethylbutane 99%1 1-DICHLORO-3 3-DIMETHYLLBUTANE 98% (&
1,1-dichloro-3,3-dimethyl-butaneNSC76601starbld0032195UNII-W2XE8UK3HFSCHEMBL3363269SCHEMBL5388887SCHEMBL6552501MFCD00000854
Database identifiers
- CAS
6130-96-7- PubChem CID
- 80212
- DTXSID
DTXSID70210210- UNII
- W2XE8UK3HF
- EC Number
- 228-101-7
- Nikkaji
- J227.311J
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 61.4
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 56 °C · −56 °C(lit.)
- Boiling point
- 146 · 146-148 °C(lit.)
- Density
- 1.027 g/mL · 1.027 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4388(lit.)
- Flash point
- 98 °F · 98 °F
- InChI
- 1S/C6H12Cl2/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3
- InChIKey
- BLRPQFOUUPCTED-UHFFFAOYSA-N
- SMILES
- CC(C)(C)CC(Cl)Cl
- FDA UNII
- 2 XE8UK3HF · W2XE8UK3HF
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
Chemistry & industry
Applications
Uses1,1-Dichloro-3,3-dimethylbutane can exist in only two spectroscopically distinguishable conformations, one with Cs symmetry and one with C1 symmetry.
General DescriptionThe coupling of 1,1-dichloro-3,3-dimethylbutane and CD2Cl2 with nBuMgCl was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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