Octanoic acid-1-13C

CAT: 0127-OR1044206-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1044206-01Size:250 mg

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CAS Number

59669-16-8

Purity

D:98atom%13C

Smiles

CCCCCCC[13C](=O)O

Chemical Information

Octanoic acid 1-C-13

CAS Number	59669-16-8
PubChem CID	10219504
IUPAC Name	(113C)octanoic acid
Molecular Formula	C8H16O2
Molecular Weight	145.20
XLogP	3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	10
Formal Charge	0
Complexity	89

SMILES

CCCCCCC[13C](=O)O

InChI

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i8+1

InChIKey

WWZKQHOCKIZLMA-VJJZLTLGSA-N

Chemical Structure

2D Structure

CAS: 59669-16-8

CID: 10219504

Formula: C8H16O2

MW: 145.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	145.20
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	145.118384584
Monoisotopic Mass	145.118384584
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	89.3
Isotope Atom Count	1
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

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