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sec-Butyl Chloroacetate

CAT: 0572-TRC-B736890-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B736890-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17696-64-9
Hazard Statement
No Data Available
Smiles
CCC(C)OC(=O)CCl
Molecular Formula
C6 H11 Cl O2
Molecular Weight
150.603
InChI
InChI=1S/C6H11ClO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
Additionnal Information
IUPAC name: butan-2-yl 2-chloroacetate
Shipping Conditions
Room Temperature

Chemical Information

Sec-Butyl acetate

Watery colorless liquid with a pleasant, fruity odor. Floats on water. Produces irritating vapor. (USCG, 1999)

CAS Number17696-64-9
PubChem CID7758
IUPAC Namebutan-2-yl acetate
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity78
SMILES
CCC(C)OC(=O)C
InChI
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChIKey
DCKVNWZUADLDEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sec-Butyl acetate
CAS: 17696-64-9
CID: 7758
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity78.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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