Isopropyl butyrate
PubChem CID: 61184
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| Compound Synonyms | Isopropyl butyrate, 638-11-9, Isopropyl butanoate, Butyric acid, isopropyl ester, propan-2-yl butanoate, 1-Methylethyl butanoate, BUTANOIC ACID, 1-METHYLETHYL ESTER, Isopropyl n-butyrate, n-Butyric acid isopropyl ester, 2-Propyl butanoate, FEMA No. 2935, UNII-7P33GFV8SS, 7P33GFV8SS, n-C3H7C(O)OCH(CH3)2, Butanoic acid, 2-methylethyl ester, EINECS 211-320-7, WE(2:0(1Me)/4:0), butanoic acid isopropyl ester, Butyric Acid Isopropyl Ester, AI3-35952, DTXSID5075288, FEMA 2935, ISOPROPYL BUTYRATE [FHFI], UN 2405, ISO PROPYL BUTYRATE, ISOPROPYLBUTYRATE, 1-Methylethyl Butanoate, 2-Propyl Butanoate, Butanoic Acid Isopropyl Ester, , MFCD00009390, UN2405, Isopropyl butyric acid, Isopropyl butyrate, 99%, ISO-PROPANOL BUTYRATE, SCHEMBL120124, DTXCID0044105, CHEBI:89718, Isopropyl butyrate, >=98%, FG, LMFA07010673, AKOS008948343, LS-13337, DB-003692, B0762, NS00012723, D88682, Isopropyl butyrate [UN2405] [Flammable liquid], Isopropyl butyrate [UN2405] [Flammable liquid], Q27161909, 211-320-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCC=O)OCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in apricot, kumquat peel oil, American cranberry, papaya, strawberry, spineless monkey orange and sparkling wine. Flavouring ingredient. Isopropyl butyrate is found in alcoholic beverages and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFOPEPMHKILNIT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.921 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.335 |
| Synonyms | 1-Methylethyl butanoate, 2-propyl butanoate, Butanoic acid, 1-methylethyl ester, Butanoic acid, 2-methylethyl ester, Butyric acid, isopropyl ester, FEMA 2935, Isopropyl butanoate, Isopropyl butyrate, Isopropyl butyrate [UN2405] [Flammable liquid], Isopropyl n-butyrate, N-butyric acid isopropyl ester, n-C3H7C(O)OCH(CH3)2, Isopropyl butyric acid, 2-Propyl butanoate, Isopropyl N-butyrate, N-Butyric acid isopropyl ester, N-C3H7C(O)OCH(CH3)2, (1's,2S,2'r,4's,7'r,9'r,10'r,11's)-11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl butanoic acid, isopropyl butyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4793593999999997 |
| Inchi | InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCCC(=O)OC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039 - 2. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Onosma Echioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700213 - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933