Basic information
- CAS
2035-99-6- Standard SMILES
CCCCCCCC(=O)OCCC(C)C- InChIKey
XKWSWANXMRXDES-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Overview
3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It is functionally related to an isoamylol and an octanoic acid.
Names & identifiers
- Preferred name
- 3-Methylbutyl octanoate
- IUPAC
- 3-methylbutyl octanoate
- English name
- FEMA 2080
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Isopentyl octanoateIsoamyl octanoate3-METHYLBUTYL OCTANOATEIsoamyl caprylateOctanoic acid, 3-methylbutyl esterIsoamyl octanoate (natural)octanoic acid isopentyl esterEINECS 218-004-8UNII-2EX40079OLBRN 1767760AI3-018272EX40079OL
Show more names
Octanoicacid,3-methylbutylesterIsopentyl octylateISOPENTYL N-OCTANOATEN-OCTANOIC ACID ISOAMYL ESTEROctanoic acid, isopentyl ester
WE(4:0(3Me)/8:0)DTXSID7062114ISOAMYL OCTANOATE [FHFI]CHEBI:87536FEMA 20804-02-00-00988 (Beilstein Handbook Reference)OCTANOIC ACID, ISOPENTYL-ESTERIsoamyl caprylic acid
Database identifiers
- CAS
2035-99-6- PubChem CID
- 16255
- DTXSID
DTXSID7062114- ChEMBL
CHEMBL4642968- ChEBI
CHEBI:87536- UNII
- 2EX40079OL
- EC Number
- 218-004-8
- Nikkaji
- J581I
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isoamyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.861
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in propylene glycol, insoluble in glycerol and water
1ml in 7ml 80% ethanol (in ethanol)
Boiling Point
267.00 to 268.00 °C. @ 760.00 mm Hg
267-268 °C
Refractive Index1.425-1.429
Physical DescriptionColourless liquid with a fruity odour
Physicochemical properties
- Melting point
- -34.8 °C · -34.8°C (estimate)
- Boiling point
- 267 · 267-268 °C
- Density
- 0.861 g/mL · 0.861 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.426(lit.)
- FEMA
- 2080 · 2080 | ISOAMYL OCTANOATE
- FLAVIS Number
- 9.12 · 09.120 | 3-Methylbutyl octanoate
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Soluble in water
- form
- Liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. sweet oily fruity green soapy pineapple coconut
- Odor Type
- fruity
- biological source
- synthetic
- JECFA Number
- 47 · 47
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMINGSKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING
- InChI
- 1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
- InChIKey
- XKWSWANXMRXDES-UHFFFAOYSA-N
- SMILES
- CCCCCCCC(=O)OCCC(C)C
- LogP
- 5.31 · 5.31
- CAS DataBase Reference
- 2035 · 2035-99-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ISOAMYL OCTANOATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 EX40079OL · 2EX40079OL
- EPA Substance Registry System
- 3 · Octanoic acid, 3-methylbutyl ester (2035-99-6)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P332+P313-P362+P364
- 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
- 770000 · RH0770000
- TSCA
- TSCA listed
- HS Code
- 29156000 · 29156000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
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 74.3% (159 of 214) of all reports.
Warning
H315 (25.7%): 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 214 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octanoic acid, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Octanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (25.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH0770000
- hs_code
- 29156000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P332+P313-P362+P364
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
General Manufacturing InformationOctanoic acid, 3-methylbutyl ester: ACTIVE
Applications
DescriptionIsoamyl octanoate has a fruity odor. May be prepared by esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source.
OccurrenceReported found in wine, banana, strawberry, apple, grape, cheeses, beer, cognac, rum, whiskies, cider, sherry, grape wines, plum brandy, mango, pear and apple brandy, strawberry wine, sea buckthorn (Hippophae rhamnoides L.) and mastic gum leaf and fruit oil.
UsesGB 2760-1996 specifies FEMA 2080 as a permitted food flavoring. It is used to formulate various fruit flavorings and flavorings for rum, brandy, and other spirits.
Preparation methods
PreparationBy esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [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]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
吉良化学21-62165282 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [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]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [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]
海南瀚海致远生物科技有限公司18171012772 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
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]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
湖北美钡新材料有限公司18271819653 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
BOC Sciences[email protected]
Additional notes
DefinitionChEBI: A fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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