Isopropyl Palmitate
PubChem CID: 8907
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| Compound Synonyms | ISOPROPYL PALMITATE, 142-91-6, Isopropyl hexadecanoate, Hexadecanoic acid, 1-methylethyl ester, Isopalm, Emerest 2316, Wickenol 111, Deltyl, Isopal, Propal, Deltyl prime, Tegester isopalm, Ja-fa ippkessco, Sinnoester PIT, Crodamol IPP, Plymouth IPP, Starfol IPP, Unimate IPP, Kessco IPP, Emcol-IP, Isopropyl n-hexadecanoate, Nikkol IPP, Stepan D-70, Palmitic acid, isopropyl ester, 1-Methylethyl hexadecanoate, Estol 103, Usaf ke-5, JA-FA Ipp, Kessco isopropyl palmitate, Hexadecanoic acid, isopropyl ester, propan-2-yl hexadecanoate, Hariol ipp, Palmitic Acid Isopropyl Ester, NSC 69169, Estol 1517, HSDB 2647, Tegosoft P, Liponate IPP, UNII-8CRQ2TH63M, EINECS 205-571-1, Lexol IPP, 8CRQ2TH63M, MFCD00008993, NSC-69169, BRN 1786567, CHEBI:84262, 2-propyl hexadecanoate, AI3-05733, Isopropyl palmitate (NF), Isopropyl palmitate [NF], DTXSID9027104, EC 205-571-1, 4-02-00-01167 (Beilstein Handbook Reference), Isopropyl ester of hexadecanoic acid, NCGC00164128-01, WE(2:0(1Me)/16:0), DTXCID507104, ISOPROPYL PALMITATE (II), ISOPROPYL PALMITATE [II], ISOPROPYL PALMITATE (MART.), ISOPROPYL PALMITATE [MART.], ISOPROPYL PALMITATE (USP-RS), ISOPROPYL PALMITATE [USP-RS], ISOPROPYL PALMITATE (EP IMPURITY), ISOPROPYL PALMITATE [EP IMPURITY], CAS-142-91-6, ISOPROPYL PALMITATE (EP MONOGRAPH), ISOPROPYL PALMITATE [EP MONOGRAPH], iso-propylpalmitate, isopropyl-palmitate, Hexadecanoic acid 1-methylethyl ester, ISOPROPYLPALMITATE, Radia 7200, 1-methylethyl hexandecanoate, SCHEMBL7743, Palmitic acid-isopropyl ester, Isopropyl palmitate, >=90%, CHEMBL139055, Hexadecanoic acid isopropyl ester, MSK1642, Hexadecanoic acid, 1-methyl ester, ISOPROPYL PALMITATE [HSDB], WLN: 15VOY1 & 1, ISOPROPYL PALMITATE [VANDF], NSC69169, Tox21_112085, Tox21_202558, ISOPROPYL PALMITATE [WHO-DD], LMFA07010675, AKOS015902011, Tox21_112085_1, 1ST1642, CS-W012142, HY-W011426, NCGC00164128-02, NCGC00260107-01, BS-15396, Hexadecanoic acidisopropyl n-hexadecanoate, MSK1642-1000, Isopropyl palmitate, technical grade, 90%, DB-042654, NS00009869, P0005, 1-Methylethyl ester1-methylethyl hexandecanoate, 1ST1642-1000, D04632, SBI-0654057.0001, SR-01000944752, Isopropyl palmitate Solution in Acetone, 1000?g/mL, Q2631777, SR-01000944752-1, BRD-K30758549-001-01-8, Isopropyl palmitate Solution in Acetone, 1000mug/mL, Isopropyl hexadecanoate, European Pharmacopoeia (EP) Reference Standard, Isopropyl palmitate, United States Pharmacopeia (USP) Reference Standard, Isopropyl palmitate, Pharmaceutical Secondary Standard, Certified Reference Material, 205-571-1 |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)OCC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21554, P34972, P97612, Q02083, P02545, P04150, Q96RI1, Q16236, n.a., P0DTD1 |
| Iupac Name | propan-2-yl hexadecanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT483 |
| Xlogp | 8.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUGNVMKQXJXZCD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9473684210526316 |
| Logs | -6.814 |
| Rotatable Bond Count | 16.0 |
| State | Liquid |
| Logd | 4.737 |
| Synonyms | 1-Methylethyl ester1-methylethyl hexandecanoate, 1-Methylethyl hexadecanoate, 1-Methylethyl hexadecanoic acid, 2-propyl hexadecanoate, Crodamol ipp, Deltyl, Deltyl prime, Emcol-ip, Emerest 2316, Estol 103, Hexadecanoic acid isopropyl ester, Hexadecanoic acid, 1-methylethyl ester, Hexadecanoic acid, isopropyl ester, Hexadecanoic acidisopropyl n-hexadecanoate, Isopal, Isopalm, Isopropyl hexadecanoate, Isopropyl hexadecanoic acid, Isopropyl ester of hexadecanoic acid, Isopropyl hexadecanoate, Isopropyl n-hexadecanoate, Isopropyl N-hexadecanoic acid, Isopropyl palmitate, Isopropyl palmitate (NF), Ja-fa ipp, Ja-fa ippkessco, Kessco ipp, Kessco isopropyl palmitate, Lexol ipp, Liponate ipp, Nikkol ipp, Palmitate isopropyl ester, Palmitic acid esters, Palmitic acid isopropyl ester, Palmitic acid, isopropyl ester, Plymouth ipp, Propal, Sinnoester pit, Starfol ipp, Stepan D-70, Tegester isopalm, Tegosoft p, Unimate ipp, Wickenol 111, Isopropyl N-hexadecanoate, Isopropyl hexadecanoic acid, 2-Propyl hexadecanoate, Hexadecanoic acidisopropyl N-hexadecanoate, Isopropyl ester OF hexadecanoic acid, kessco Ipp, kessco Isopropyl palmitate, Tegosoft P, isopropyl hexadecanoate, isopropyl palmitate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl Palmitate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.5 |
| 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 | -5.7881681999999985 |
| Inchi | InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(C)C |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-012-0417-8 - 3. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 6. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 7. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933