Basic information
- CAS
6309-51-9- Standard SMILES
CCCCCCCCCCCC(=O)OCCC(C)C- InChIKey
FVKRIDSRWFEQME-UHFFFAOYSA-N- Molecular formula
- C17H34O2
- Average molar mass
- 270.5 g/mol
- Monoisotopic mass
- 270.25588032
Overview
3-methylbutyl dodecanoate is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It is functionally related to an isoamylol.
Names & identifiers
- Preferred name
- Isoamyl Laurate
- IUPAC
- 3-methylbutyl dodecanoate
- English name
- ISOAMYL LAURATE
- Molecular formula
- C17H34O2
- Molecular weight
- 270.45
Names & synonyms
Isoamyl laurate6309-51-93-METHYLBUTYL DODECANOATEIsopentyl dodecanoateIsopentyl laurateDodecanoic acid, 3-methylbutyl esterIsopentyl dodecylateIsoamyl laurate (natural)UNII-M1SLX00M3MM1SLX00M3Miso-Amyl n-dodecanoateEINECS 228-626-1
Show more names
FEMA 2077SOAMYL LAURATEIsoamylLaurate>Isoamyl dodecanoateISOAMYL LAURATE 97+%
NSC 42577AI3-32001EC 228-626-1NSC-42577ISOAMYL LAURATE [FHFI]ISOAMYL LAURATE [INCI]DTXSID3064221CHEBI:87343
Database identifiers
- CAS
6309-51-9- PubChem CID
- 61386
- DTXSID
DTXSID3064221- ChEBI
CHEBI:87343- UNII
- M1SLX00M3M
- EC Number
- 228-626-1
- Nikkaji
- J149.865G
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Cosmetics
Cosmetic ingredients (Isoamyl Laurate) -> CIR (Cosmetic Ingredient Review)
Skin conditioning; Emollient
FragrancesFragrance Ingredient (Isoamyl laurate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.853-0.859
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
311.00 to 312.00 °C. @ 760.00 mm Hg
190 °C (20 mmHg)
Refractive Index1.434-1.439
Physical Description
Liquid
colourless, oily liquid with a faint oily, fatty odour
Physicochemical properties
- Boiling point
- 170 °C · 170 °C / 2mmHg
- Density
- 0.856 g/mL · 0.856 g/mL at 25 °C(lit.)
- vapor pressure
- 0.005 Pa · 0.005Pa at 20℃
- refractive index
- 20 · n20/D 1.436(lit.)
- FEMA
- 2077 · 2077 | ISOAMYL LAURATE
- FLAVIS Number
- 9.103 · 09.103 | 3-Methylbutyl dodecanoate
- Flash point
- 230 °F · >230 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. wine waxy oily fatty peach
- Odor Type
- waxy
- biological source
- synthetic
- JECFA Number
- 182 · 182
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING
- Cosmetic Ingredient Review (CIR)
- ISOAMYL LAURATE (6309-51-9)
- InChI
- InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
- InChIKey
- FVKRIDSRWFEQME-UHFFFAOYSA-N
- SMILES
- C(OCCC(C)C)(=O)CCCCCCCCCCC
- LogP
- 7.43 · 7.43
- CAS DataBase Reference
- 6309 · 6309-51-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ISOAMYL LAURATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 SLX00M3M · M1SLX00M3M
- EPA Substance Registry System
- 3 · Dodecanoic acid, 3-methylbutyl ester (6309-51-9)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- PPE
- Eyeshields, Gloves
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2915.9 · 2915.90.5050
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (18 of 18) of all reports.
Not Classified
Aggregated GHS information provided per 18 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Dodecanoic acid, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Dodecanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecanoic acid, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Isopentyl laurate (EC: 228-626-1)
Dodecanoic acid, 3-methylbutyl 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 human health
EPA Safer ChemicalChemical: Isoamyl laurate
Hazard Classes and CategoriesNot Classified
Toxicology
Toxicity Summary
The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.
Safe for use in cosmetics, with qualifications
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2915.90.5050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
UsesCIR ingredient: Isoamyl Laurate
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesOther
Industry UsesLubricating agent
Household ProductsInformation on 5 consumer products that contain Isoamyl Laurate in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Emollients
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Dodecanoic acid, 3-methylbutyl ester: ACTIVE
Applications
DescriptionIsoamyl laurate has a very faint, oily, fatty odor and a fatty flavor.
OccurrenceReported found at the 3% level in fusel oil from raisins, in grapes, beer, cognac, brandy, rum, malt whiskey, port and sparkling wine, plum wine, babaco fruit (Carica pentagona Heilborn) and sea buckthorn (Hippophae rhamnoides L.)
UsesOccasionally used as a fixative, more often as a solvent in perfume compositions. It has excellent properties as a solvent for Resins, Resinoids, Gums, Oleoresins, etc., and for poorly soluble crystalline perfume materials (Nitromusks, etc.). Its odor is extremely faint, oily-fatty, dependent upon the quality of the parent Laurie acid. The ester is occasionally used in flavour compositions, mainly for special effects (fatty-fruity notes) in Peach and similar flavours. It is also used generally in fruit flavor compositions and for liqueur flavorings.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
Shandong Deshang Chemical Co., Ltd.+86-0531-8875-2665 +86-13153039501 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [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]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
广东大小化工有限公司171603 18666171603 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
Hebei Zhuanglai Chemical Trading Co.,Ltd13343047651 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
济南远祥化工有限公司0531-18668907577 18853181302 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [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]
Hebei Runbin Biotechnology Co. LTD13180553332 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
Hebei Yaoxiao New Materials Technology Co., Ltd.+86-19543918292 +86-19543918292 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
安阳鸿蒙新材料有限公司0372-19588588067 19588588067 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Additional notes
DefinitionChEBI: 3-methylbutyl dodecanoate is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It is functionally related to an isoamylol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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