Patulin-13C3

CAT: 0572-TRC-P206502-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-P206502-2.5MGSize:2.5 mg

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

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CAS Number

748133-69-9

Synonyms

4H-Furo[3,2-c]pyran-2(6H)-one-2,3,4-13C3, 4-hydroxy- (9CI); Patulin-2,3,4-13C3; Patulin-13C3; Expansin-13C3; 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one-2,3,4-13C3; (2-13C-2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)-1,2-13C2-acetic acid 3,4-lactone

Hazard Statement

Fatal if swallowed; UN number: UN2811; Packing Group: II

Purity

>95% (HPLC)

Smiles

O[13CH]1OCC=C2O[13C](=O)[13CH]=C12

Molecular Formula

13C3 C4 H6 O4

Molecular Weight

157.1

InChI

InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/i3+1,6+1,7+1

Additionnal Information

IUPAC name: 4-hydroxy-4,6-dihydro(4,5-^{13}C_{2})furano[3,2-c](2^{13}C)pyran-2-one

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Patulin-13C3

CAS Number	748133-69-9
PubChem CID	46782686
IUPAC Name	4-hydroxy-4,6-dihydrofuro[3,2-c](213C)pyran-2-one
Molecular Formula	C7H6O4
Molecular Weight	155.11
XLogP	-1
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	264

SMILES

C1C=C2C(=CC(=O)O2)[13CH](O1)O

InChI

InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/i7+1

InChIKey

ZRWPUFFVAOMMNM-CDYZYAPPSA-N

Chemical Structure

2D Structure

CAS: 748133-69-9

CID: 46782686

Formula: C7H6O4

MW: 155.11

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	155.11
XLogP3	-1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	155.02996350
Monoisotopic Mass	155.02996350
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	264
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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