Levulinic-d5 acid

CAT: 0926-GYB18552-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-GYB18552-03Size:100 mg

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CAS Number

1206185-52-5

Smiles

CC (=O) CCC (=O) O

Molecular Formula

C5H8O3

Molecular Weight

121.15 g/mol

Controlled

Chemical Information

Levulinic-d5 Acid

See also: Levulinic Acid (annotation moved to).

CAS Number	1206185-52-5
PubChem CID	131667835
IUPAC Name	3,3,5,5,5-pentadeuterio-4-oxopentanoic acid
Molecular Formula	C5H8O3
Molecular Weight	121.15
XLogP	-0.5
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	106

SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])CC(=O)O

InChI

InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/i1D3,2D2

InChIKey

JOOXCMJARBKPKM-ZBJDZAJPSA-N

Chemical Structure

2D Structure

CAS: 1206185-52-5

CID: 131667835

Formula: C5H8O3

MW: 121.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	121.15
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	121.078727843
Monoisotopic Mass	121.078727843
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	106
Isotope Atom Count	5
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