2-Oxoheptanoic acid

CAT: 0127-OR1065435-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1065435-01Size:100 mg

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CAS Number

13088-48-7

MDL Number

MFCD19228080

Purity

93%

Smiles

CCCCCC(C(O)=O)=O

Chemical Information

2-Keto-n-heptylic acid

2-Keto-n-heptylic acid is an oxo carboxylic acid.

CAS Number	13088-48-7
PubChem CID	5282977
IUPAC Name	2-oxoheptanoic acid
Molecular Formula	C7H12O3
Molecular Weight	144.17
XLogP	1.6
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	129

SMILES

CCCCCC(=O)C(=O)O

InChI

InChI=1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

IDDYNNYMUPHFMO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13088-48-7

CID: 5282977

Formula: C7H12O3

MW: 144.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.17
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	144.078644241
Monoisotopic Mass	144.078644241
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
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
OR1069309-01	7-Oxoheptanoic acid
OR5276-01	6-Oxoheptanoic acid
OR90529-01	7-Methoxy-7-oxoheptanoic acid
OR315143-01	7-Oxoheptanoic acid methyl ester
OR92012-01	7- (tert-Butoxy) -7-oxoheptanoic acid
OR1073018-01	7- ((2,5-Dioxopyrrolidin-1-yl) oxy) -7-oxoheptanoic acid
OR1010584-01	2-Oxopentanoic Acid
OR82469-01	2-Oxohexanoic acid
OR80891-01	(S) -2- ((((9H-Fluoren-9-yl) methoxy) carbonyl) amino) -7- (tert-butoxy) -7-oxoheptanoic acid
OR1003403-01	2-Methyl-4-oxopentanoic acid

Catalog	Name
KBA92365-01	7-Oxoheptanoic acid
sc-233640	6-Oxoheptanoic acid
BDA39095-01	6-Methyl-2-oxoheptanoic acid
HY-W639905	7-Oxoheptanoic acid methyl ester
SCA13596-01	3-Methyl-6-oxoheptanoic acid
HY-W001494-01	7-Methoxy-7-oxoheptanoic acid
ICA44740-01	4-Methyl-6-oxoheptanoic acid
TRC-A338290-1G	3-Acetyl-6-oxoheptanoic Acid
WGA55783-01	6,6-Dimethyl-5-oxoheptanoic acid
WAA24411-01	7- (4-Methoxyphenyl) -7-oxoheptanoic acid