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B-Ionone

CAT: 0286-I04240-01Size: 100 gDry Ice: NoHazardous: Yes
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CAT#:0286-I04240-01Size:100 g
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CAS Number
79-77-6
UN Code
UN3082
Pictogram
07 - Irritant; 09 - Environmental hazard
UDF Signal Word
Warning
MDL Number
MFCD00001549
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation; H401 Toxic to aquatic life.
DOT Name
Environmentally Hazardous Substance, Liquid, N.O.S.
DOT Classification
Class 9
Packaging Group
PGIII
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P273 Avoid release to the environment; 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

I2-Ionone

Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.

CAS Number79-77-6
PubChem CID638014
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Molecular FormulaC13H20O
Molecular Weight192.30
XLogP2.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity292
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of I2-Ionone
CAS: 79-77-6
CID: 638014
Formula: C13H20O
MW: 192.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.30
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass192.151415257
Monoisotopic Mass192.151415257
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
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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