4-methylnonanoic acid

CAT: 0127-BUP11382-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11382-01Size:25 mg

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CAS Number

45019-28-1

Purity

=98%

Smiles

CCCCCC(C)CCC(O)=O

Chemical Information

4-Methylnonanoic acid

4-Methylnonanoic acid is a medium-chain fatty acid.

CAS Number	45019-28-1
PubChem CID	62003
IUPAC Name	4-methylnonanoic acid
Molecular Formula	C10H20O2
Molecular Weight	172.26
XLogP	3.6
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	121

SMILES

CCCCCC(C)CCC(=O)O

InChI

InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

WQTZCQIRCYSUBQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 45019-28-1

CID: 62003

Formula: C10H20O2

MW: 172.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.26
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	172.146329876
Monoisotopic Mass	172.146329876
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	121
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
OR1063488-01	3-Methylnonanoic acid
OR25668-01	8-Methylnonanoic acid
OR1038275-01	2-Methylnonanoic acid
OR1067735-01	5-Methylnonanoic acid
OR1071015-01	7-Methylnonanoic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1030844-01	4,4’-Disulfanediyldibutanoic Acid

Catalog	Name
283309-01	4-Methylnonanoic acid
5963-14-4	8-METHYLNONANOIC ACID
KBA20579-01	3-Methylnonanoic acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
108847-20-8-01	Dibenzothiophene-4-boronic acid; 4-DIBENZOTHIENYLBORONIC ACID
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid