Ionone Impurity 2

CAT: 1596-AR-I03745-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-I03745-02Size:25 Units

Selected

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

Quick Request Actions

CAS Number

36340-49-5

Synonyms

(E) -4- (2,2,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl) but-3-en-2-one

Molecular Formula

C13H20O2

Molecular Weight

208.30

API Name

Ionone

Chemical Information

5,6-Epoxy-beta-ionone

beta-ionone 5,6-epoxide has been reported in Flavobacterium with data available.

CAS Number	36340-49-5
PubChem CID	90899
IUPAC Name	4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
Molecular Formula	C13H20O2
Molecular Weight	208.30
XLogP	2
Topological Polar Surface Area	29.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	329

SMILES

CC(=O)C=CC12C(CCCC1(O2)C)(C)C

InChI

InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3

InChIKey

ZTJZJYUGOJYHCU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36340-49-5

CID: 90899

Formula: C13H20O2

MW: 208.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.30
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	208.146329876
Monoisotopic Mass	208.146329876
Topological Polar Surface Area	29.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	329
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-I03747-01	Ionone Impurity 4
AR-I03748-01	Ionone Impurity 5
AR-I03746-01	Ionone Impurity 3
AR-I03749-01	Ionone Impurity 1
AR-I03744-01	Beta-Ionone
AR-I03743-01	Alpha-Ionone
AR-N01598-01	Nintedanib Impurity 2 (Intedanib Impurity 2)
AR-D02359-01	Doxofylline Impurity 2 (Theophylline Impurity 2)
AR-L02048-01	Loxoprofen Impurity 2 (Dimer Impurity)
AR-L07291-01	Linaclotide Impurity 2