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B-Ionol

CAT: 0286-I04225Size: 1K gDry Ice: NoHazardous: No
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CAT#:0286-I04225Size:1K g
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CAS Number
22029-76-1
Synonyms
4- (2,6,6-Trimethyl-1-cyclohexenyl) -3-buten-2-ol
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00036597
Hazard Statement
H227 Combustible liquid; H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

beta-Ionol, (E)-

Beta-Ionol is a sesquiterpenoid.

CAS Number22029-76-1
PubChem CID5373729
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
Molecular FormulaC13H22O
Molecular Weight194.31
XLogP2.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity258
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(C)O
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+
InChIKey
CNOPDZWOYFOHGN-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of beta-Ionol, (E)-
CAS: 22029-76-1
CID: 5373729
Formula: C13H22O
MW: 194.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.31
XLogP32.9
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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