4-Ethyloctanoic acid

CAT: 0804-HY-W015307-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0804-HY-W015307-01Size:1 g

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Description

4-Ethyloctanoic acid is a natural compound first isolated from Saussurea lappa Clarke, widely used as a safe flavoring compound and acts as food additive[1].

CAS Number

16493-80-4

UNSPSC

12352211

Hazard Statement

H315, H319, H335

Target

Others

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/4-ethyloctanoic-acid.html

Purity

99.05

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

CCCCC(CC)CCC(O)=O

Molecular Formula

C10H20O2

Molecular Weight

172.27

Precautions

H315, H319, H335

References & Citations

[1]Liu YP, et al. Rapid synthesis of flavor compound 4-ethyloctanoic acid under microwave irradiation. Int J Mol Sci. 2010 Oct 25;11 (10) :4165-74.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

4-Ethyloctanoic acid

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

CAS Number	16493-80-4
PubChem CID	61840
IUPAC Name	4-ethyloctanoic 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

CCCCC(CC)CCC(=O)O

InChI

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

InChIKey

PWKJMPFEQOHBAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16493-80-4

CID: 61840

Formula: C10H20O2

MW: 172.26

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

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

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Catalog	Name
BUP19027	4-Ethyloctanoic acid
GTR19238846-01	2-Ethyloctanoic acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
sc-277680	4,4,4-Trichlorobutyric acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
sc-262191	4,4,4-Trifluorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid

4-Ethyloctanoic acid

Chemical Information

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