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Trans-3-Oxo-alpha-ionol

CAT: 0127-BUP23131Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23131Size:1 mg
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CAS Number
896107-70-3
Synonyms
Trans-3-Oxo-alpha-ionol, trans-3-Oxo-α-ionol
Purity
≥95%
Smiles
CC1 (C) C (/C=C/C (C) O) C (C) =CC (=O) C1

Chemical Information

3-Oxo-alpha-ionol

3-oxo-alpha-ionol is a sesquiterpenoid.

CAS Number896107-70-3
PubChem CID5370052
IUPAC Name4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Molecular FormulaC13H20O2
Molecular Weight208.30
XLogP1.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity310
SMILES
CC1=CC(=O)CC(C1/C=C/C(C)O)(C)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
InChIKey
MDCGEAGEQVMWPE-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxo-alpha-ionol
CAS: 896107-70-3
CID: 5370052
Formula: C13H20O2
MW: 208.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.30
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass208.146329876
Monoisotopic Mass208.146329876
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T123978-01Trans-3-Oxo-alpha-ionol
WKB10770-013-Oxo-alpha-ionol
MBS5787510(6R,9R)-3-Oxo-alpha-ionol glucoside
MBS5787509(6R,9S)-3-Oxo-alpha-ionol glucoside
TN5388(6R,9S) -3-Oxo-α-ionol glucoside
TN5389(6R,9R) -3-Oxo-α-ionol glucoside
TRC-A188955-2.5MGAcetyl Alpha-Ionol
HY-N9871-01(6R,9S) -3-Oxo-α-ionol β-D-glucopyranoside
MBS6114630-01(Z)-retro-alpha-Ionol
TRC-I731285-1GAlpha-Ionol (Technical Grade)

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