Octyl butanoate

  • GreenMolBD CID : 71
  • Molecular Formula : C12H24O2
  • Molecular Weight : 200.322
  • Exact Molecular Mass : 200.178
  • IUPAC Name : octyl butanoate
  • InChI : InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
  • InChI Key : PWLNAUNEAKQYLH-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCOC(=O)CCC
  • Isomeric SMILES : CCCCCCCCOC(=O)CCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

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

1.2. Taxonomy Tree

1.3. Alternative Parent

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

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Fatty alcohol ester; 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
3.6902 26.3 0 2 14 10 0 0 5.9243 318.886 255.206 0.628192

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-172.493911 1.83 -5 -11.12828 1.12792 6.128

4. Compound Reactivity

DLP nRFG nLMR
4 1 1

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 7.48152 38176.7 0.908607 Moderate None None Degradable 0.0010397 2.04385

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
Octyl butyrate
Octyl butanoate
BUTANOIC ACID, OCTYL ESTER
110-39-4
n-Octyl butyrate
Butyric acid, octyl ester
n-Octyl n-butyrate
n-Octyl butanoate
UNII-5YEU4O369L
Butyric acid, octyl ester (8CI)
WE(8:0/4:0)
Octyl butyrate (natural)
FEMA No. 2807
EINECS 203-762-4
NSC 72032
ACMC-20ak0d
AI3-24204
butanoic acid octyl ester
Butanoic acid, octylester
AC1L1UE3
KSC492E8P
SCHEMBL332746
5YEU4O369L
Octyl butyrate, >=98%, FG
DTXSID9059387
CHEBI:89726
CTK3J2287
FEMA 2807
KS-00000YUE
PWLNAUNEAKQYLH-UHFFFAOYSA-N
NSC72032
ZINC1697409
6041AF
LMFA07010420
MFCD00048939
NSC-72032
AKOS015914017
Octyl butyrate, natural (US), >=95%
AK305459
LP005688
RT-000467
I14-44765

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Octyl butanoate
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
342433941Wubei-BiochemSource URLSource DetailWB057112SUSource Record URL
252404492MolepediaSource URLSource DetailM90003707PSource Record URL
104322248ABI ChemSource URLSource DetailAC1L1UE3Source Record URL
256258217ZINCSource URLSource DetailZINC1697409Source Record URL
346442951King ScientificSource URLSource DetailKS-00000YUESource Record URL
163808799King ScientificSource URLSource DetailKSC492E8PSource Record URL
91722814MolPortSource URLSource DetailMolPort-003-960-034Source Record URL
24901186Sigma-AldrichSource URLSource DetailW280704_ALDRICHSource Record URL
24901187Sigma-AldrichSource URLSource DetailW280712_ALDRICHSource Record URL
310115801Aurora Fine Chemicals LLCSource URLSource DetailA17.888.084Source Record URL
291300473Aurora Fine Chemicals LLCSource URLSource DetailK14.819.189Source Record URL
204362559TractusSource URLSource DetailRT-000467Source Record URL
316604164ParchemSource URLSource Detail1963Source Record URL
162304220AchemicaSource URLSource DetailACMC-20ak0dSource Record URL
57314237NovoSeekSource URLSource Detail61030Source Record URL
321917937AcadechemSource URLSource DetailACDS-036929Source Record URL
252493462AK Scientific, Inc. (AKSCI)Source URLSource Detail6041AFSource Record URL
162096206Chembase.cnSource URLSource Detail110989Source Record URL
316414178abcr GmbHSource URLSource DetailAB147242Source Record URL
355192176MuseChemSource URLSource DetailM071600Source Record URL
152053436AKos Consulting & SolutionsSource URLSource DetailAKOS015914017Source Record URL
162760605ChemTikSource URLSource DetailCTK3J2287Source Record URL
318512297CambridgeChemSource URLSource DetailT14114Source Record URL
315510183Bide Pharmatech Ltd.Source URLSource DetailBD146094Source Record URL
56370381MP BiomedicalsSource URLSource Detail217336Source Record URL
373436014AmbinterSource URLSource DetailAmb22043399Source Record URL
346704952LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00220936Source Record URL
3605647461717 CheMall CorporationSource URLSource DetailBG07379302Source Record URL
135374373ISpharmSource URLSource DetailI14-44765Source Record URL
348552445Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0070596Source Record URL