n-Butyl oleate

  • GreenMolBD CID : 2823
  • Molecular Formula : C22H42O2
  • Molecular Weight : 338.576
  • Exact Molecular Mass : 338.318
  • IUPAC Name : butyl (Z)-octadec-9-enoate
  • InChI : InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
  • InChI Key : WIBFFTLQMKKBLZ-SEYXRHQNSA-N
  • Canonical SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCCCC
  • Isomeric SMILES : CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

1.2. Taxonomy Tree

1.3. Alternative Parent

Carboxylic acid esters; Monocarboxylic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Carbonyl compounds;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Fatty acid ester; Carboxylic acid ester; Monocarboxylic acid or derivatives; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Carbonyl group; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
7.3672 26.3 0 2 24 19 0 0 10.5319 557.276 426.103 0.607555

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-222.858208 1.86 -4.415 -9.86935 1.03839 5.454

4. Compound Reactivity

DLP nRFG nLMR
8 1 3

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 13.4449 9970.93 0.34918 Moderate None None Degradable 3.29E-7 0.0377737

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes No Yes Yes Yes

7. Synonyms

Name
Butyl oleate
n-Butyl oleate
142-77-8
Kesscoflex BO
Advaplast 42
OLEIC ACID, BUTYL ESTER
Wilmar Butyl Oleate
Witcizer 100
Witcizer 101
Butyl 9-octadecenoate
Kessco 554
Bytyl oleate
1-Butyl oleate
Uniflex BYO
Vinicizer 30
Plasthall 503
Plasthall 914
Hallco C-503 Plasticizer
Hallco C 503
Advaplast 42 (VAN)
9-Octadecenoic acid (9Z)-, butyl ester
Butyl cis-9-octadecenoate
9-Octadecenoic acid (Z)-, butyl ester
HSDB 5483
NSC 6700
EINECS 205-559-6
9-Octadecenoic acid, butyl ester (Z)-
BRN 1728057
9-Octadecenoic acid, butyl ester (cis)
AI3-00660
butyl (9Z)-octadec-9-enoate
CHEBI:82946
9-Octadecenoic acid, butyl ester
(Z)-octadec-9-enoic acid butyl ester
ST51037381
Oleic acid butyl ester
Oleic Acid n-Butyl Ester
butyloleate
(E)-9-Octadecenoic acid butyl ester
Butyl oleic acid
Oleic acid butyl
UNII-487I65419Q
N-Butyl oleic acid
Oleate, butyl ester
1-Butyl oleic acid
AC1NS5EX
Butyl 9-octadecenoic acid
Elaidic acid, butyl ester
DSSTox_CID_7099
DSSTox_RID_78310
DSSTox_GSID_27099
SCHEMBL79292
butyl (9Z)octadec-9-enoate
butyl (Z)-octadec-9-enoate
4-02-00-01653 (Beilstein Handbook Reference)
Jsp002512
CHEMBL3183174
DTXSID7027099
Oleic acid, butyl ester (8CI)
NSC6700
MolPort-001-783-805
WIBFFTLQMKKBLZ-SEYXRHQNSA-N
Butyl 9-octadecenoate or 9-18:1
NSC-6700
Tox21_202744
LMFA07010975
MFCD00053819
ZINC85480590
(Z)-9-Octadecenoic acid butyl ester
AKOS024386323
NCGC00260292-01
90459-79-3
AK306917
CAS-142-77-8
LP010731
LS-97742
9-Octadecenoicacid -,butylester,epoxidized
487I65419Q
O0052
K-4574
J-007695
I14-13879

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
n-Butyl oleate
Ichnocarpus frutescens Stem 1

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
56 androgen receptor AR Homo sapiens 0.3125 1259243
56 androgen receptor AR Homo sapiens 0.9883 1259381
25 estrogen related receptor alpha ESRRA Homo sapiens 0.0393 1224841
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 16.592 743219

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
241305189AKos Consulting & SolutionsSource URLSource DetailAKOS024386323Source Record URL
113910788ABI ChemSource URLSource DetailAC1NS5EXSource Record URL
185973807Aurum Pharmatech LLCSource URLSource DetailK-4574Source Record URL
3569763841717 CheMall CorporationSource URLSource DetailBG01627115Source Record URL
3610403161717 CheMall CorporationSource URLSource DetailBG07852028Source Record URL
374037655Combi-BlocksSource URLSource DetailQA-9521Source Record URL
348757774Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0275925Source Record URL
241174934ChemMolSource URLSource Detail99184038Source Record URL
313050542MolepediaSource URLSource DetailM10005445PSource Record URL
162176877AK Scientific, Inc. (AKSCI)Source URLSource Detail71994Source Record URL
318512827CambridgeChemSource URLSource DetailT23558Source Record URL
332862571BiosynthSource URLSource DetailJ-007695Source Record URL
310106026Aurora Fine Chemicals LLCSource URLSource DetailA17.878.309Source Record URL
267187413ZINCSource URLSource DetailZINC85480590Source Record URL
342432308Wubei-BiochemSource URLSource DetailWB504851STSource Record URL
347263052LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01357382Source Record URL
88826789MolPortSource URLSource DetailMolPort-001-783-805Source Record URL
162226254Chembase.cnSource URLSource Detail131977Source Record URL
316409213abcr GmbHSource URLSource DetailAB139902Source Record URL
347800716Alfa ChemistrySource URLSource Detail142-77-8Source Record URL
104225860ISpharmSource URLSource DetailI14-13879Source Record URL
355152105MuseChemSource URLSource DetailM071156Source Record URL
315504195Bide Pharmatech Ltd.Source URLSource DetailBD119163Source Record URL
143839293TimTecSource URLSource DetailST51037381Source Record URL
354267189Key Organics/BIONETSource URLSource DetailAS-13009Source Record URL
57361659NovoSeekSource URLSource Detail5354342Source Record URL
93621226Jamson Pharmachem TechnologySource URLSource DetailJsp002512Source Record URL