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Methylisopseudoionone

CAT: 0572-TRC-M314920-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M314920-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1117-41-5
Synonyms
Pseudoionone, isomethyl- (5CI); 3,6,10-Trimethyl-3,5,9-undecatrien-2-one; Isomethylpseudoionone; Methylisopseudoionone
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(=CCC\C(=C\C=C(/C)\C(=O)C)\C)C
Molecular Formula
C14 H22 O
Molecular Weight
206.32
InChI
InChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+
Additionnal Information
IUPAC name: (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,5,9-Undecatrien-2-one, 3,6,10-trimethyl-
CAS Number1117-41-5
PubChem CID6436890
IUPAC Name(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
Molecular FormulaC14H22O
Molecular Weight206.32
XLogP4.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity299
SMILES
CC(=CCC/C(=C/C=C(\C)/C(=O)C)/C)C
InChI
InChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+
InChIKey
PRMAVUPVLGOONQ-JOWSBRCASA-N
Chemical Structure
2D Structure
2D structure of 3,5,9-Undecatrien-2-one, 3,6,10-trimethyl-
CAS: 1117-41-5
CID: 6436890
Formula: C14H22O
MW: 206.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.32
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass206.167065321
Monoisotopic Mass206.167065321
Topological Polar Surface Area17.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity299
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
164965Methylisopseudoionone

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