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(Z)-retro-Alpha-Ionol

CAT: 0572-TRC-I731250-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I731250-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55093-47-5
Hazard Statement
No Data Available
Smiles
CC(O)C\C=C/1\C(=CCCC1(C)C)C
Molecular Formula
C13 H22 O
Molecular Weight
194.31
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,8,11,14H,5,7,9H2,1-4H3/b12-8-
Additionnal Information
IUPAC name: (4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)butan-2-ol
Shipping Conditions
Room Temperature

Chemical Information

(Z)-retro-alpha-Ionol
CAS Number55093-47-5
PubChem CID11788800
IUPAC Name(4Z)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)butan-2-ol
Molecular FormulaC13H22O
Molecular Weight194.31
XLogP3
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity258
SMILES
CC\1=CCCC(/C1=C/CC(C)O)(C)C
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,8,11,14H,5,7,9H2,1-4H3/b12-8+
InChIKey
BNZGHWQRSDLGKB-XYOKQWHBSA-N
Chemical Structure
2D Structure
2D structure of (Z)-retro-alpha-Ionol
CAS: 55093-47-5
CID: 11788800
Formula: C13H22O
MW: 194.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.31
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass194.167065321
Monoisotopic Mass194.167065321
Topological Polar Surface Area20.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity258
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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