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1,3-Diacetoxypropane

CAT: 0572-TRC-D307573-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D307573-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
628-66-0
Hazard Statement
Causes skin irritation
Smiles
CC(=O)OCCCOC(=O)C
Molecular Formula
C7H12O4
Molecular Weight
160.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,3-Diacetoxypropane

1,3-diacetoxypropane is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is an acetate ester and a diester. It is functionally related to a propane-1,3-diol.

CAS Number628-66-0
PubChem CID69409
IUPAC Name3-acetyloxypropyl acetate
Molecular FormulaC7H12O4
Molecular Weight160.17
XLogP0.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity125
SMILES
CC(=O)OCCCOC(=O)C
InChI
InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
InChIKey
DSVGICPKBRQDDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diacetoxypropane
CAS: 628-66-0
CID: 69409
Formula: C7H12O4
MW: 160.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass160.07355886
Monoisotopic Mass160.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity125
Isotope Atom Count0
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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