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Isoamyl Acetate

CAT: 0572-TRC-I780020-25MLSize: 25 mLDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-I780020-25MLSize:25 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123-92-2
Synonyms
3-Methyl-1-butanol Acetate; Isoamyl Ester Acetic Acid; Isopentyl Alcohol Acetate; 3-Methyl-1-butyl Acetate; 3-Methylbutyl Acetate; 3-Methylbutyl Ethanoate; Acetic Acid 3-Methyl-1-butyl Ester; Acetic Acid 3-Methylbutyl Ester; Acetic Acid Isopentyl Ester; Banana Oil; Isoamyl Alcohol Acetate; Isoamyl Ethanoate; Isopentyl Acetate; Isopentyl Ethanoate; NSC 9260; Pear Oil; i-Amyl Acetate; iso-Amyl Acetate; iso-Pentyl Acetate; Isoamyl Acetate
Hazard Statement
Flammable liquid and vapour; UN number: UN1104; Packing Group: III
Purity
>95% (GC)
Smiles
CC(C)CCOC(=O)C
Molecular Formula
C7 H14 O2
Molecular Weight
130.18
InChI
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Additionnal Information
IUPAC name: 3-methylbutyl acetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isoamyl Acetate

Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol.

CAS Number123-92-2
PubChem CID31276
IUPAC Name3-methylbutyl acetate
Molecular FormulaC7H14O2
Molecular Weight130.18
XLogP2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity86
SMILES
CC(C)CCOC(=O)C
InChI
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChIKey
MLFHJEHSLIIPHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoamyl Acetate
CAS: 123-92-2
CID: 31276
Formula: C7H14O2
MW: 130.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.18
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass130.099379685
Monoisotopic Mass130.099379685
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity86.9
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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