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Isopropyl Acetate-d10

CAT: 0572-TRC-I823417-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I823417-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1398065-53-6
Synonyms
Acetic Acid Isopropyl Ester-D10; 1-Methylethyl acetate-d10; 2-Acetoxypropane-d1; 2-Propyl-1,1,1,2,3,3,3-d7 acetate-2,2,2-d3; Isopropyl-d7 acetate-d3; Isopropyl acetate-d10; Isopropyl-d3 ethanoate-d3; iso-Propyl Acetate-d10
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1220; Packing Group: II
Smiles
[2H]C([2H])([2H])C(=O)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Molecular Formula
C5 D10 O2
Molecular Weight
112.193
InChI
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3/i1D3,2D3,3D3,4D
Additionnal Information
IUPAC name: 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2,2,2-trideuterioacetate
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

Isopropyl Acetate-d10

See also: Isopropyl Acetate (annotation moved to).

CAS Number1398065-53-6
PubChem CID131668186
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2,2,2-trideuterioacetate
Molecular FormulaC5H10O2
Molecular Weight112.19
XLogP0.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity66
SMILES
[2H]C([2H])([2H])C(=O)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3/i1D3,2D3,3D3,4D
InChIKey
JMMWKPVZQRWMSS-LSURFNHSSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl Acetate-d10
CAS: 1398065-53-6
CID: 131668186
Formula: C5H10O2
MW: 112.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.19
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass112.130847017
Monoisotopic Mass112.130847017
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity66.5
Isotope Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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