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trans-Isomyristicin

CAT: 0572-TRC-I821365-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I821365-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18312-21-5
Hazard Statement
May be harmful if swallowed; UN number: UN3082; Packing Group: III
Smiles
COc1cc(\C=C\C)cc2OCOc12
Molecular Formula
C11H12O3
Molecular Weight
192.21
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isomyristicin

Isomyristicin is a member of benzodioxoles.

CAS Number18312-21-5
PubChem CID6436484
IUPAC Name4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
Molecular FormulaC11H12O3
Molecular Weight192.21
XLogP2.7
Topological Polar Surface Area27.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity215
SMILES
C/C=C/C1=CC2=C(C(=C1)OC)OCO2
InChI
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
InChIKey
DHUZAAUGHUHIDS-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Isomyristicin
CAS: 18312-21-5
CID: 6436484
Formula: C11H12O3
MW: 192.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.21
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass192.078644241
Monoisotopic Mass192.078644241
Topological Polar Surface Area27.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity215
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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MBS5781798Isomyristicin
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