2-Ethylhexanoic acid
PubChem CID: 8697
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| Compound Synonyms | 2-ETHYLHEXANOIC ACID, 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, MFCD00002675, .alpha.-Ethylcaproic acid, 2-Ethyl-1-hexanoic acid, 01MU2J7VVZ, 2-EHA, 2-ETHYL HEXOIC ACID,AR, DTXSID9025293, CHEBI:89058, NSC-8881, 2-Ethylhexansaeure, 2-ethylhexanoicacid, DTXCID805293, 2-Ethylhexanoic acid, >=99%, 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, 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, MSK157439, AKOS009031416, AT29893, CS-W016381, SB44987, SB44994, NCGC00091324-01, NCGC00091324-02, NCGC00091324-03, NCGC00253985-01, NCGC00258957-01, 2-Ethylhexanoic acid, analytical standard, SMR001252268, 1ST157439, MSK157439-1000, E0120, NS00010660, EN300-20410, 1ST157439-1000, Q209384, F0001-0703, Z104478072, 18FEB650-7573-4EA0-B0CD-9D8BED766547, 2-Ethylhexanoic acid Solution in Acetonitrile, 1000?g/mL, 2-Ethylhexanoic acid Solution in Acetonitrile, 1000mug/mL, 2-Ethylhexanoic acid, Pharmaceutical Secondary Standard, Certified Reference Material |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCCCCC=O)O))CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in grapes |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8VC69, Q80UJ1, P28482, P00915, P00918, P10275, Q03431 |
| Iupac Name | 2-ethylhexanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | OBETXYAYXDNJHR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+/-)-2-ETHYLHEXANOIC ACID, &alpha, -ethylcaproic acid, &alpha, -ethylhexanoic acid, 2-Butylbutanoic acid, 2-Ethyl hexanoic acid, 2-Ethyl-1-hexanoic acid, 2-ethyl-hexoic acid, 2-Ethyl-hexonic acid, 2-Ethylcaproic acid, 2-Ethylcapronic acid, 2-Ethylhexoic acid, 3-Heptanecarboxylic acid, Alpha-ethylcaproic acid, alpha-Ethylhexanoic acid, Butylethylacetic acid, Ethyl hexanoic acid, 2-, Hexonic acid, 2-ethyl-, 2-Ethylhexanoate, Sinesto b, (+/-)-2-ethylhexanoIC ACID, 2-Ethyl-hexoic acid, alpha-Ethylcaproic acid, a-Ethyl caproate, a-Ethyl caproic acid, alpha-Ethyl caproate, Α-ethyl caproate, Α-ethyl caproic acid, 2-Ethylhexanoic acid, (±)-2-Ethylhexanoic acid, Ethylhexanoic acid, Octylic acid, α-Ethylcaproic acid, α-Ethylhexanoic acid, 2-ethyl hexanoic acid, 2-ethylhexanoic acid |
| Substituent Name | Medium-chain fatty acid, Branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Ethylhexanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| Smiles | CCCCC(CC)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1413956 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 4. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 5. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1216899 - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699919 - 7. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 8. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523