Ionone Impurity 3

CAT: 1596-AR-I03746-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03746-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

35031-06-2

Molecular Formula

C13H20O

Molecular Weight

192.30

API Name

Ionone

Chemical Information

cis-beta-Ionone

CAS Number	35031-06-2
PubChem CID	12224082
IUPAC Name	(Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Molecular Formula	C13H20O
Molecular Weight	192.30
XLogP	2.9
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	292

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-FPLPWBNLSA-N

Chemical Structure

2D Structure

CAS: 35031-06-2

CID: 12224082

Formula: C13H20O

MW: 192.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.30
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	192.151415257
Monoisotopic Mass	192.151415257
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-I03745-01	Ionone Impurity 2
AR-I03747-01	Ionone Impurity 4
AR-I03748-01	Ionone Impurity 5
AR-I03749-01	Ionone Impurity 1
AR-I03744-01	Beta-Ionone
AR-I03743-01	Alpha-Ionone
AR-N01599-01	Nintedanib Impurity 3 (Intedanib Impurity 3)
AR-L06889-01	Letermovir Impurity 3
AR-L07292-01	Linaclotide Impurity 3
AR-L01587-01	Levosimendan Impurity 3