Naginata ketone

CAT: 0926-GAA13888-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA13888-01Size:50 mg

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CAS Number

6138-88-1

MDL Number

MFCD24688154

Smiles

CC1=C (OC=C1) C (=O) C=C (C) C

Molecular Formula

C10H12O2

Molecular Weight

164.2 g/mol

Controlled

Chemical Information

Dehydroelsholtzia ketone

Elsholtzione, .alpha.-dehydro has been reported in Perilla frutescens and Elsholtzia ciliata with data available.

CAS Number	6138-88-1
PubChem CID	564412
IUPAC Name	3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
Molecular Formula	C10H12O2
Molecular Weight	164.20
XLogP	2.8
Topological Polar Surface Area	30.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	202

SMILES

CC1=C(OC=C1)C(=O)C=C(C)C

InChI

InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3

InChIKey

XWFVDCOWPBJQFH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6138-88-1

CID: 564412

Formula: C10H12O2

MW: 164.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	30.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	202
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19179590-01	Naginata ketone
AR-E09574-01	Elsholtzia Ketone Impurity 1 (Naginata Ketone)
3123605	Methyl isobutyl ketone (Isobutyl methyl ketone)
A4785-500	Musk ketone
A3526-100	Ketone Ester
HY-W016622-01	Watermelon ketone
TN5387-01	Grasshopper ketone
T83654-01	Dilinoleyl Ketone
T20569-01	Dicyclohexyl ketone
T40634-01	Perilla ketone