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trans-Isoeugenol-D3

CAT: 0572-TRC-I234122-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I234122-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1668553-92-1
Synonyms
2-(Methoxy-d3)-4-(1E)-1-propen-1-ylphenol
Hazard Statement
Harmful if swallowed
Smiles
O(C([2H])([2H])[2H])C1=CC(/C=C/C)=CC=C1O
Molecular Formula
C10H9D3O2
Molecular Weight
167.22
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+/i2D3

Chemical Information

trans-Isoeugenol-d3
CAS Number1668553-92-1
PubChem CID171370512
IUPAC Name4-[(E)-prop-1-enyl]-2-(trideuteriomethoxy)phenol
Molecular FormulaC10H12O2
Molecular Weight167.22
XLogP2.6
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity154
SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)/C=C/C)O
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+/i2D3
InChIKey
BJIOGJUNALELMI-MPEUKODPSA-N
Chemical Structure
2D Structure
2D structure of trans-Isoeugenol-d3
CAS: 1668553-92-1
CID: 171370512
Formula: C10H12O2
MW: 167.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.22
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass167.102559859
Monoisotopic Mass167.102559859
Topological Polar Surface Area29.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity154
Isotope Atom Count3
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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