Basic information
- Standard SMILES
CCCCCCCCC(=O)OCC- InChIKey
BYEVBITUADOIGY-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Ethyl nonanoate is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It is functionally related to a nonanoic acid.
Names & identifiers
- Preferred name
- Ethyl Nonanoate
- IUPAC
- ethyl nonanoate
- English name
- Ethyl nonanoate
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
ETHYL NONANOATE123-29-5Ethyl pelargonateNonanoic acid, ethyl esterWine etherPelargonic Acid Ethyl EsterFEMA No. 2447DTXSID1047651KSH683S98JNSC-8901DTXCID9027651CHEBI:87501
Show more names
FEMA 2447wineetherETHYL NONATEEthylnonanoatEthyl nonoate
RefChem:139019204-615-7Nonanoic acid ethyl esterEthyl nonylateEthyl n-nonanoateNonanoic acid-ethyl esterMFCD00009570Ethyl nonanoate (natural)
Database identifiers
- CAS
123-29-5- PubChem CID
- 31251
- DTXSID
DTXSID1047651- ChEMBL
CHEMBL3187336- ChEBI
CHEBI:87501- UNII
- KSH683S98J
- EC Number
- 204-615-7
- Nikkaji
- J5.539E
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Cosmetics
Cosmetic ingredients (Ethyl Pelargonate) -> CIR (Cosmetic Ingredient Review)
Emollient
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Ethyl nonanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.867
Flavoring AgentsEU Flavoring substances
Solubility
0.0295 mg/mL at 25 °C
Soluble in propylene glycol, insoluble in water
1ml in 10ml 70% ethanol (in ethanol)
Boiling Point
119.00 °C. @ 23.00 mm Hg
229 °C
Melting Point-44.5 °C
Refractive Index1.420-1.424
Physical Description
Liquid
Colourless liquid with a fatty, fruity brandy-like odour
Physicochemical properties
- Melting point
- -44 °C · -44°C
- Boiling point
- 119 °C/23 · 119 °C/23 mmHg (lit.)
- Density
- 0.866 g/mL · 0.866 g/mL at 25 °C (lit.)
- vapor pressure
- 0.08 mm · 0.08 mm Hg ( 25 °C)
- refractive index
- 20 · n20/D 1.422(lit.)
- FEMA
- 2447 · 2447 | ETHYL NONANOATE
- FLAVIS Number
- 9.107 · 09.107 | Ethyl nonanoate
- Flash point
- 202 °F · 202 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2 O: · H2O: insoluble
- form
- Liquid
- color
- Colourless
- Odor
- 100 % · at 100.00 %. fruity rose waxy rum wine natural tropical
- Odor Type
- waxy
- biological source
- synthetic
- Water Solubility
- 29.53 mg/L · 29.53mg/L(temperature not stated)
- Merck
- 14 · 14,3838
- JECFA Number
- 34 · 34
- BRN
- 1759169 · 1759169
- Henry's Law Constant
- 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Abraham (1984)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMINGSKIN CONDITIONING - EMOLLIENT
- Cosmetic Ingredient Review (CIR)
- Ethyl nonanoate (123-29-5)
- InChI
- 1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
- InChIKey
- BYEVBITUADOIGY-UHFFFAOYSA-N
- SMILES
- CCCCCCCCC(=O)OCC
- LogP
- 4.43 · 4.43
- CAS DataBase Reference
- 123 · 123-29-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ETHYL NONANOATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 683 S98J · KSH683S98J
- NIST Chemistry Reference
- Nonanoic acid, ethyl ester(123-29-5)
- EPA Substance Registry System
- Nonanoic acid, ethyl ester (123-29-5)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 280 g-P305+P351+P338 · P280g-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-R36/37/38
- Safety Statements
- 26 · 26-36-S36-S26
- WGK Germany
- 2 · 2
- RTECS
- 6845000 · RA6845000
- TSCA
- TSCA listed
- HS Code
- 28459010 · 28459010
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 50 orally · LD50 orally in rats: >43,000 mg/kg (Jenner)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.4% (1636 of 1680) of all reports.
Not Classified
Aggregated GHS information provided per 1680 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Nonanoic acid, ethyl ester
Ethyl nonanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Nonanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RA6845000
- hs_code
- 29159080
- Toxicity
- LD50 orally in rats: >43,000 mg/kg (Jenner)
- risk_code
- 36/37/38-R36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-S36-S26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
UsesCIR ingredient: Ethyl Pelargonate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Emollient
General Manufacturing InformationNonanoic acid, ethyl ester: ACTIVE
Applications
OccurrenceReported found in pineapple, banana, plum, apple, Parmesan cheese, milk, beer, cognac, rum, whiskey, grape wines, plum and pear brandy, wheaten bread, beef and corn oil, grape, plum and elderberry.
UsesEthyl Nonanoate is used in production method of blueberry health-care vinegar containing lactic acid bacteria powder.
UsesFlavoring alcoholic beverages; perfumes; chemical intermediate.
UsesEthyl Nonanoate is a synthetic flavoring agent that is a stable, col- orless liquid of fruit cognac odor. it is practically insoluble in water and is miscible with alcohol and propylene glycol. it should be stored in glass or tin containers. it is used in flavors such as apple, pear, and cognac with applications in beverages, ice cream, candy, and alcohol beverages at 4–20 ppm.
General DescriptionEthyl nonanoate is separated and quantified from cachaca, rum and whisky by direct injection gas chromatography spectrometry. It is used as the internal standard to monitor the solid-phase micro-extraction fibre extraction integrity and efficiency.
Preparation methods
PreparationBy distillation of pelargonic acid and ethyl alcohol in toluene in the presence of small amounts of muriatic acid (HCl); also by hydrogenation of oenanthylidene acetate in the presence of Ni at 180°C.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海毕合生物化学技术有限公司13816464724 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
吉良化学21-62165282 · [email protected]
杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
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江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
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成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
Additional notes
DefinitionChEBI: A fatty acid ethyl ester of nonanoic acid.
Related reactions
3 records
Linked notes
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