This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Cetyl ethylhexanoate
- DrugBank Accession Number
- DB11349
- Background
Cetyl ethylhexanoate is an ester of cetyl alcohol and 2-ethylhexanoic acid. It is present in cosmetic products as a skin conditioning agent and emollient.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cetyl ethylhexanoate (DB11349)
- Weight
- Average: 368.646
Monoisotopic: 368.365430786 - Chemical Formula
- C24H48O2
- Synonyms
- Cetyl 2-ethylhexanoate
- Hexadecyl 2-ethylhexanoate
- Perceline oil
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Over the Counter Products
Name Dosage Strength Route Labeller Marketing Start Marketing End Region Image Sebum Out Finish Pact Powder 0.47 g/9.5g Topical Wow Ventures 2015-05-01 2017-07-31 US 
- Unapproved/Other Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Sebum Out Finish Pact Cetyl ethylhexanoate (0.47 g/9.5g) Powder Topical Wow Ventures 2015-05-01 2017-07-31 US
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty alcohol esters
- Direct Parent
- Fatty alcohol esters
- Alternative Parents
- Fatty acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty alcohol ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 134647WMX4
- CAS number
- 59130-69-7
- InChI Key
- XJNUECKWDBNFJV-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3
- IUPAC Name
- hexadecyl 2-ethylhexanoate
- SMILES
- CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Powder Topical 0.47 g/9.5g - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.51e-05 mg/mL ALOGPS logP 9.52 ALOGPS logP 9.6 Chemaxon logS -7.4 ALOGPS pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 114.1 m3·mol-1 Chemaxon Polarizability 50.61 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-9748000000-c7148af534d346eaf8f0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0903000000-4e3c941fa927ffde873d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0739000000-49ba4ec1b84a2a35ba0a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052g-7921000000-723cfeb784c8d968f8d9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-4921000000-b3cb173abaaa845ddba6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mp-9500000000-404b10cf8ccdc365f4c8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.01424 predictedDeepCCS 1.0 (2019) [M+H]+ 199.56456 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.90746 predictedDeepCCS 1.0 (2019)
Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53