Basic information
- CAS
111-61-5- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC- InChIKey
MVLVMROFTAUDAG-UHFFFAOYSA-N- Molecular formula
- C20H40O2
- Average molar mass
- 312.5 g/mol
- Monoisotopic mass
- 312.30283052
Overview
Ethyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.
Names & identifiers
- Preferred name
- Ethyl stearate
- IUPAC
- ethyl octadecanoate
- English name
- Ethyl stearate
- Molecular formula
- C20H40O2
- Molecular weight
- 312.53
Names & synonyms
ETHYL STEARATEEthyl octadecanoate111-61-5Stearic acid ethyl esterOctadecanoic acid, ethyl esterEthyl n-octadecanoateStearic acid, ethyl esterFEMA No. 3490octadecanoic acid ethyl esterC64RTC734WNSC-8919DTXSID5059406
Show more names
FEMA 3490thyl stearateStearic acid ethylKAK-ESNSC 8919Radia 7185Ethylstearat
CHEBI:84936RefChem:139058DTXCID5033202203-887-4Dicyclohexylammonium sulfateMFCD00009006Dicyclohexylammonium sulphateOctadecanoic acid-ethyl ester
Database identifiers
- CAS
111-61-5- PubChem CID
- 8122
- DTXSID
DTXSID5059406- ChEBI
CHEBI:84936- UNII
- C64RTC734W
- EC Number
- 203-887-4
- Nikkaji
- J10.108G
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 18
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
CosmeticsEmollient
FragrancesFragrance Ingredient (Ethyl octadecanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.880-0.900
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in ethanol and oils, insoluble in water
(in ethanol)
Boiling Point
213.00 to 215.00 °C. @ 15.00 mm Hg
105 °C at 11mm Hg
Melting Point33.4 °C
Refractive Index1.420-1.440
Physical Description
Solid
Colourless, odourless mass
Physicochemical properties
- Melting point
- 34 · 34-38 °C(lit.)
- Boiling point
- 213 · 213-215 °C15 mm Hg(lit.)
- Density
- 1.057 · 1.057
- refractive index
- 1.4349 · 1.4349
- FEMA
- 3490 · 3490 | ETHYL OCTADECANOATE
- FLAVIS Number
- 9.21 · 09.210 | Ethyl octadecanoate
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Crystalline Mass
- color
- White
- Odor
- 100 % · at 100.00 %. mild waxy
- Odor Type
- waxy
- biological source
- synthetic
- JECFA Number
- 40 · 40
- BRN
- 1788183 · 1788183
- Dielectric constant
- 3 · 3.0(40℃)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTPERFUMING
- InChI
- 1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
- InChIKey
- MVLVMROFTAUDAG-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)OCC
- LogP
- 9.21 · 9.21
- CAS DataBase Reference
- 111 · 111-61-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ETHYL OCTADECANOATE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 64 RTC734W · C64RTC734W
- EPA Substance Registry System
- Ethyl stearate (111-61-5)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P405-P501a-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 3600000 · WI3600000
- TSCA
- TSCA listed
- HS Code
- 2915 · 2915 70 50
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 138) of reports.
Warning
H315 (99.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 138 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octadecanoic acid, ethyl ester
Octadecanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (99.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- WI3600000
- hs_code
- 2915 70 50
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P405-P501a-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Emollient
General Manufacturing InformationOctadecanoic acid, ethyl ester: ACTIVE
Applications
OccurrenceReported found in Jamaican rum, maple syrup, grapefruit juice, guava, grapes, cognac, rum, whiskey, sparkling wine, mustard, beef, cocoa and corn oil.
UsesA fatty acid ester component of volatile oil from Rhododendron anthopogonoides; shows antimicrobial activity.Ethyl stearate is occasionally used in flavor compositions where a waxy taste (or mouthfeel) is desirable, e.g. in imitation Honey or in certain types of chocolate flavor.
General DescriptionEthyl stearate is a fatty acid ethyl ester (FAEE) is commonly found in vegetable oils.
Preparation methods
PreparationBy esterification of ethanol with stearic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Alfa Chemistry1-516-6625404 · [email protected]
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Additional notes
DefinitionChEBI: A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of stearic acid with the hydroxy group of ethanol.
Related reactions
5 records
Compound notes
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