2-Ethylhexanoic acid

Details

• Internal ID: 3e0e6e6d-88a6-4f5b-8199-4b96fd0d5abf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-ethylhexanoic acid
• SMILES (Canonical): CCCCC(CC)C(=O)O
• SMILES (Isomeric): CCCCC(CC)C(=O)O
• InChI: InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChI Key: OBETXYAYXDNJHR-UHFFFAOYSA-N
• Popularity: 722 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60

Synonyms

• 149-57-5
• 2-Ethylcaproic acid
• Hexanoic acid, 2-ethyl-
• Ethylhexanoic acid
• Ethylhexoic acid
• 2-Ethylhexoic acid
• Butylethylacetic acid
• 2-Butylbutanoic acid
• 3-Heptanecarboxylic acid
• Ethyl hexanoic acid
• 2-ethyl-hexoic acid
• 2-ethyl hexanoic acid
• alpha-Ethylcaproic acid
• 2-ethyl-hexanoic acid
• Ethyl hexanoic acid, 2-
• alpha-ethyl caproic acid
• .alpha.-Ethylcaproic acid
• 2-Ethyl-1-hexanoic acid
• 01MU2J7VVZ
• 2-ETHYL HEXOIC ACID,AR
• 61788-37-2
• DTXSID9025293
• CHEBI:89058
• NSC-8881
• 2-ethylhexanoicacid
• 2-Ethylhexansaeure
• DTXCID805293
• 2-Ethylhexanoic acid, >=99%
• 2-Ethylhexanoic acid, analytical standard
• CAS-149-57-5
• 2 ETHYL HEXANOIC ACID
• CCRIS 3348
• HSDB 5649
• Kyselina 2-ethylkapronova [Czech]
• NSC 8881
• Kyselina 2-ethylkapronova
• EINECS 205-743-6
• (+/-)-2-ETHYLHEXANOIC ACID
• UNII-01MU2J7VVZ
• Kyselina heptan-3-karboxylova [Czech]
• BRN 1750468
• Kyselina heptan-3-karboxylova
• AI3-01371
• Hexanoic acid, 2-ethyl-, (-)-
• EINECS 262-971-9
• MFCD00002675
• 2-Ethylcapronic acid
• 2-Ethyl-Hexonic acid
• alpha-Ethylhexanoic acid
• .alpha.-Ethylhexanoic acid
• EC 205-743-6
• SCHEMBL25800
• 2-Ethylhexanoic acid, 99%
• MLS002415695
• CHEMBL1162485
• WLN: QVY4 & 2
• NSC8881
• HMS2267F21
• STR05759
• 2-ETHYLHEXANOIC ACID [HSDB]
• Tox21_201406
• Tox21_300108
• LMFA01020087
• AKOS009031416
• AT29893
• CS-W016381
• SB44987
• SB44994
• Hexanoic acid,2-ethyl-, tridecyl ester
• NCGC00091324-01
• NCGC00091324-02
• NCGC00091324-03
• NCGC00253985-01
• NCGC00258957-01
• SMR001252268
• E0120
• FT-0612273
• FT-0654390
• EN300-20410
• Q209384
• W-109079
• F0001-0703
• Z104478072
• 18FEB650-7573-4EA0-B0CD-9D8BED766547
• 2-Ethylhexanoic acid, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4040	P28482	MAP kinase ERK2	100 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.22%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	90.86%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.54%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.01%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.76%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.72%	97.29%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.05%	92.29%

Plants that contains it

• Artemisia arborescens
• Vitis vinifera

Cross-Links

• PubChem: 8697
• LOTUS: LTS0177080
• wikiData: Q209384