7-Oxooctanoic acid

CAT: 0127-OR91293-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR91293-01Size:100 mg

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CAS Number

14112-98-2

MDL Number

MFCD00075271

Purity

96%

Smiles

O=C(O)CCCCCC(C)=O

Chemical Information

7-Oxooctanoic acid

7-keto-n-caprylic acid is a medium-chain fatty acid.

CAS Number	14112-98-2
PubChem CID	26464
IUPAC Name	7-oxooctanoic acid
Molecular Formula	C8H14O3
Molecular Weight	158.19
XLogP	0.6
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	140

SMILES

CC(=O)CCCCCC(=O)O

InChI

InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)

InChIKey

OSAHCBHKCKPJGI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14112-98-2

CID: 26464

Formula: C8H14O3

MW: 158.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.19
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	158.094294304
Monoisotopic Mass	158.094294304
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	140
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
OR1075066-01	7-Methyl-2-oxooctanoic acid
OR1045479-01	7-Methyl-6-oxooctanoic acid
OR1073241-01	8-Oxooctanoic acid
OR1045426-01	4-Oxooctanoic acid
OR1033667-01	5-Oxooctanoic acid
OR1077054-01	3-oxooctanoic acid (sodium)
OR1041625-01	8- (Benzyloxy) -8-oxooctanoic acid
OR95708-01	8-Ethoxy-8-oxooctanoic acid
OR91080-01	8- (tert-Butoxy) -8-oxooctanoic acid
OR90529-01	7-Methoxy-7-oxoheptanoic acid

Catalog	Name
sc-227122	7-Oxooctanoic acid
TRC-O850135-5G	4-Oxooctanoic Acid
JH920602	8- (Benzyloxy) -8-oxooctanoic acid
RG-C081596-01	8-Chloro-6-Oxooctanoic Acid
HY-W088729	8- (tert-Butoxy) -8-oxooctanoic acid
162342	8- ((Carboxymethyl) amino) -8-oxooctanoic Acid 2,8-Dimethyl Ester
MBS565568-01	7,7-Dimethyleicosadienoic acid
H998456	Heptanoic-7,7,7-d3 Acid
HY-W001494-01	7-Methoxy-7-oxoheptanoic acid
sc-200707A	7,7-Dimethyleicosadienoic Acid (DEDA)