Butyl Stearate
PubChem CID: 31278
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| Compound Synonyms | BUTYL STEARATE, 123-95-5, Butyl octadecanoate, N-Butyl stearate, Octadecanoic acid, butyl ester, Kesscoflex BS, n-Butyl octadecanoate, Stearic acid, butyl ester, Butyl octadecylate, Kessco BSC, Wickenol 122, Witcizer 200, Witcizer 201, Starfol BS-100, Emerest 2325, Tegester butyl stearate, RC plasticizer B-17, Uniflex BYS, Groco 5810, APEX 4, Wilmar butyl stearate, FEMA Number 2214, FEMA No. 2214, HSDB 942, Stearic acid butyl ester, Estrex 1B 54, 1B 55, Unimate BYS, Kessco BS, NSC 4820, Uniflex BYS-tech, EINECS 204-666-5, Oleo-Coll LP, UNII-6Y0AI5605C, BRN 1792866, Kemester 5510, Priolube 1451, Witconol 2326, Butyl stearate (NF), AI3-00398, NSC-4820, Radia 7051, ADK STAB LS-8, BUTYL STEARATE [II], BUTYL STEARATE [MI], BUTYL STEARATE [FCC], BUTYL STEARATE [FHFI], BUTYL STEARATE [USP-RS], DTXSID5027013, N-BUTYL STEARATE [HSDB], CHEBI:85983, FEMA 2214, 6Y0AI5605C, 4-02-00-01219 (Beilstein Handbook Reference), Stearic Acid n-Butyl Ester, BS, BUTYL STEARATE (II), BUTYL STEARATE (USP-RS), Stearic acid-n-butyl ester, Butyl fatty acid, Butyl stearic acid, C22H44O2, nButyl octadecanoate, EINECS 268-908-1, MFCD00026669, Starfol BS100, N-Butyl stearic acid, RC Plasticizer B17, Butyl octadecylic acid, Butyl octadecanoic acid, Butyl stearate, ~99%, SCHEMBL28437, BUTYL STEARATE [INCI], DTXCID207013, n-Butyl stearate, Butyl stearate, NSC4820, Butyl stearate, analytical standard, AAA12395, LMFA07010795, MSK157805, AKOS015901590, HY-W011187, BS-14737, 1ST157805, Butyl stearate, technical, 40-60% (GC), DB-041754, MSK157805-1000, NS00006400, S0077, Butyl stearate Solution in Hexane, 1000?g/mL, Butyl stearate Solution in Hexane, 1000mug/mL, D10681, D70203, 1ST157805-1000, Q10442124, Butyl stearate, United States Pharmacopeia (USP) Reference Standard, 204-666-5 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCC=O)OCCCC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent, defoaming agent used in processing beet sugar and yeast. Butyl octadecanoate is found in common grape. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl octadecanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULBTUVJTXULMLP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9545454545454546 |
| Logs | -7.148 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | 4.646 |
| Synonyms | Butyl octadecanoate, Butyl octadecylate, Butyl stearate, FEMA 2214, N-Butyl octadecanoate, N-Butyl stearate, Octadecanoic acid, butyl ester, Stearic acid, butyl ester, Butyl octadecylic acid, Butyl stearic acid, N-Butyl stearic acid, Butyl octadecanoic acid, n-butyl stearate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl Stearate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 340.6 |
| Gi Absorption | False |
| 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 | -6.780470399999999 |
| Inchi | InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090612 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all