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(Z) -3-Hexenyl isovalerate

CAT: 0013-GTR19243713-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243713-01Size:10 mg
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Description
(Z) -3-Hexenyl isovalerate ((3Z) -3-Hexen-1-yl 3-methylbutanoate) is a RIFM fragrance and one of the aroma components in Xinyang Maojian.
CAS Number
35154-45-1
Purity
>98% (HPLC)
Smiles
C (C/C=C/CO) /C=C\CC
Molecular Formula
C11H20O2
Molecular Weight
184.28
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

3-Hexenyl isovalerate, (3Z)-

Cis-3-hexenyl isovalerate is a 3-hexenyl isovalerate in which the double bond adopts cis-configuration. It has a role as an insect attractant and a volatile oil component.

CAS Number35154-45-1
PubChem CID5367681
IUPAC Name[(Z)-hex-3-enyl] 3-methylbutanoate
Molecular FormulaC11H20O2
Molecular Weight184.27
XLogP3.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count13
Formal Charge0
Complexity159
SMILES
CC/C=C\CCOC(=O)CC(C)C
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChIKey
AIQLNKITFBJPFO-WAYWQWQTSA-N
Chemical Structure
2D Structure
2D structure of 3-Hexenyl isovalerate, (3Z)-
CAS: 35154-45-1
CID: 5367681
Formula: C11H20O2
MW: 184.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.27
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass184.146329876
Monoisotopic Mass184.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity159
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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