Jacaranone

CAT: 0926-KCA26307-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-KCA26307-02Size:50 mg

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

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CAS Number

60263-07-2

MDL Number

MFCD17167002

Smiles

COC (=O) CC1 (C=CC (=O) C=C1) O

Molecular Formula

C9H10O4

Molecular Weight

182.17 g/mol

Controlled

Chemical Information

Jacaranone

sedative; structure

CAS Number	60263-07-2
PubChem CID	73307
IUPAC Name	methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Molecular Formula	C9H10O4
Molecular Weight	182.17
XLogP	0.2
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	272

SMILES

COC(=O)CC1(C=CC(=O)C=C1)O

InChI

InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3

InChIKey

WJZSKNRPRWCLLK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 60263-07-2

CID: 73307

Formula: C9H10O4

MW: 182.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.17
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	182.05790880
Monoisotopic Mass	182.05790880
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	272
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
HY-118582	Jacaranone