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Apioline

CAT: 1410-M32138-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M32138-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Apiole (parsley) is a Crystalline essential oil.
CAS Number
523-80-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
222.2
Molecular Formula
C12H14O4
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Apiole

Apiole is a member of benzodioxoles. It has a role as a metabolite.

CAS Number523-80-8
PubChem CID10659
IUPAC Name4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
Molecular FormulaC12H14O4
Molecular Weight222.24
XLogP2.7
Topological Polar Surface Area36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity243
SMILES
COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKey
QQRSPHJOOXUALR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apiole
CAS: 523-80-8
CID: 10659
Formula: C12H14O4
MW: 222.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.24
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass222.08920892
Monoisotopic Mass222.08920892
Topological Polar Surface Area36.9 Ų
Heavy Atom Count16
Formal Charge0
Complexity243
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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