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Citronellyl isobutyrate

CAT: 1410-M37454-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1410-M37454-01Size:10 mg
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Description
Citronellyl isobutyrate (3,7-dimethyloct-6-en-1-yl isobutyrate) is a RIFM fragrance used in perfumes.
CAS Number
97-89-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
226.36
Molecular Formula
C14H26O2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Citronellyl isobutyrate

Citronellyl isobutyrate is a carboxylic ester.

CAS Number97-89-2
PubChem CID60985
IUPAC Name3,7-dimethyloct-6-enyl 2-methylpropanoate
Molecular FormulaC14H26O2
Molecular Weight226.35
XLogP4.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count16
Formal Charge0
Complexity225
SMILES
CC(C)C(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
InChIKey
ZGPPERKMXSGYRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Citronellyl isobutyrate
CAS: 97-89-2
CID: 60985
Formula: C14H26O2
MW: 226.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.35
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass226.193280068
Monoisotopic Mass226.193280068
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
M21358-01Citronellyl acetate
M37444-01Citronellyl Propionate
M37469-01Dodecyl isobutyrate
M21327-01Citronellal
M17791-01Citronellol
M21414-01(R) -Citronellol

Alternative Products

CatalogName
269055-01Citronellyl isobutyrate
T8057Citronellyl acetate
ESS0303-01Citronellyl Glucuronide
BUP13720-01Citronellyl Propionate
GTR19267459-01Citronellyl-CoA
HY-W166491Citronellyl butyrate
FC32112-01Citronellyl nitrile
OR1012700-01Citronellyl formate

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