3-ethylheptanoic acid

CAT: 0926-PAA27247-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-PAA27247-01Size:100 mg

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CAS Number

14272-47-0

MDL Number

MFCD00060838

Smiles

CCCCC (CC) CC (=O) O

Molecular Formula

C9H18O2

Molecular Weight

158.23 g/mol

Controlled

Chemical Information

3-Ethylheptanoic acid

CAS Number	14272-47-0
PubChem CID	139715
IUPAC Name	3-ethylheptanoic acid
Molecular Formula	C9H18O2
Molecular Weight	158.24
XLogP	3.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	110

SMILES

CCCCC(CC)CC(=O)O

InChI

InChI=1S/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChIKey

MCLMZMISZCYBBG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14272-47-0

CID: 139715

Formula: C9H18O2

MW: 158.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.24
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	110
Isotope Atom Count	0
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

Catalog	Name
PDC91226-01	5-Ethylheptanoic acid
FE35943-01	2-Ethylheptanoic acid
RBA06591-01	3-Ethylhexanoic acid
ICA88887-01	3-Ethylpentanoic acid
HCA22445-01	2-Amino-3-ethylpentanoic acid hydrochloride
RPD14475-01	2- (Aminomethyl) -3-ethylpentanoic acid hydrochloride
AAA13653-01	Ethylhexanoic acid zinc
VAA22524	2-Ethylpentanoic Acid-d5
XCA37705-01	(S) -2-Ethylhexanoic acid
TBA16426-01	2-Ethylpentanoic acid ethyl ester

Catalog	Name
TRC-E918890-100MG	2-Ethylheptanoic Acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid
HY-W016614	3,3'-Thiodipropanoic acid
TRC-D263058-250MG	3,3'-Diselenobispropionic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
sc-276430	3,3-difluoropentanedioic acid