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Prenyl Acetate

CAT: 0572-TRC-P712790-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-P712790-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1191-16-8
Hazard Statement
Flammable liquid and vapour; UN number: UN3272; Packing Group: III
Purity
>95% (GC)
Smiles
CC(=CCOC(=O)C)C
Molecular Formula
C7 H12 O2
Molecular Weight
128.169
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
Additionnal Information
IUPAC name: 3-methylbut-2-enyl acetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Prenyl acetate

Isopentenyl acetate is a carboxylic ester.

CAS Number1191-16-8
PubChem CID14489
IUPAC Name3-methylbut-2-enyl acetate
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP1.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity121
SMILES
CC(=CCOC(=O)C)C
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChIKey
XXIKYCPRDXIMQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prenyl acetate
CAS: 1191-16-8
CID: 14489
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity121
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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