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Octyl acetate

CAT: 0013-GTR19170390-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19170390-02Size:5 g
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Description
Octyl acetate, the ester derived from octan-1-ol and acetic acid, is a natural plant metabolite notably found in citrus peel oils. It is utilized in research as a flavor and fragrance compound and serves as a standard in analytical chemistry for both in vitro and environmental studies.
CAS Number
112-14-1
Product Name Alternative
Antioxidant, Acetic acid octyl ester, Essential, Inhibitor, inhibit, Pastinaca, parsnip, Octyl, Octyl acetate, Octyl Acetate, oils, wild, sativa
Purity
97.47% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (11.61 mM) ; DMSO:22.5 mg/mL (130.62 mM)
Smiles
CCCCCCCCOC (C) =O
Molecular Formula
C10H20O2
Molecular Weight
172.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Octyl Acetate

Octyl acetate is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It is functionally related to an octan-1-ol.

CAS Number112-14-1
PubChem CID8164
IUPAC Nameoctyl acetate
Molecular FormulaC10H20O2
Molecular Weight172.26
XLogP3.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count12
Formal Charge0
Complexity110
SMILES
CCCCCCCCOC(=O)C
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey
YLYBTZIQSIBWLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octyl Acetate
CAS: 112-14-1
CID: 8164
Formula: C10H20O2
MW: 172.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.26
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass172.146329876
Monoisotopic Mass172.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity110
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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