Basic information
- CAS
66576-71-4- Standard SMILES
CCC(C)C(=O)OC(C)C- InChIKey
DIRDKDDFAMNBNY-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Isopropyl 2-methylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isopropyl 2-methylbutyrate
- IUPAC
- propan-2-yl 2-methylbutanoate
- English name
- FEMA 3699
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Isopropyl 2-methylbutyrateIsopropyl 2-methylbutanoatepropan-2-yl 2-methylbutanoateButanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 3699EINECS 266-411-4UNII-3429OS9G6TFEMA 36993429OS9G6TIsopropyl 2-methyIbutyrate2-Propyl 2-methylbutanoateisopropyl 2-methyl butyrate
Show more names
2-Methylbutyric acid isopropyl esterFEMA 3699 USP/EP/BPISOPROPYL METHYL-2-BUTYRATEIsopropyl2-Methylbutyrate>propan-2-yl 2-methylbutanoateISOPROPYL 2-METHYLBUTYRATE 98+%
AI3-336262-METHYLBUTANOIC ACID 1-METHYLETHYL ESTERISOPROPYL 2-METHYLBUTYRATE [FHFI]DTXSID3047550RefChem:149801Isopropyl 2-methylbutanoic acidDTXCID1027550(+-)-ISOPROPYL 2-METHYLBUTYRATE
Database identifiers
- CAS
66576-71-4- PubChem CID
- 522214
- DTXSID
DTXSID3047550- ChEBI
CHEBI:179936- UNII
- 3429OS9G6T
- EC Number
- 266-411-4
- Nikkaji
- J183.079A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isopropyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.847-0.855
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
soluble (in ethanol)
Boiling Point
140.00 to 144.00 °C. @ 727.00 mm Hg
140 °C
Refractive Index1.395-1.399
Physical Description
Liquid
colourless liquid
Physicochemical properties
- Boiling point
- 140 · 140-144 °C727 mm Hg(lit.)
- Density
- 0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
- vapor pressure
- 6.802 hPa · 6.802hPa at 25℃
- refractive index
- 20 · n20/D 1.397(lit.)
- FEMA
- 3699 · 3699 | ISOPROPYL 2-METHYLBUTYRATE
- FLAVIS Number
- 9.547 · 09.547 | Isopropyl 2-methylbutyrate
- Flash point
- 90 °F · 90 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. fruity green ethereal dusty tutti frutti tropical coconut herbal
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- 691 mg/L · 691mg/L at 20℃
- JECFA Number
- 210 · 210
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
- InChIKey
- DIRDKDDFAMNBNY-UHFFFAOYSA-N
- SMILES
- CCC(C)C(=O)OC(C)C
- LogP
- 3.3 at · 3.3 at 35℃
- Substances Added to Food (formerly EAFUS)
- 2 · ISOPROPYL 2-METHYLBUTYRATE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3429 OS9G6T · 3429OS9G6T
- EPA Substance Registry System
- 2 · Isopropyl 2-methylbutyrate (66576-71-4)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Risk Statements
- 10 · 10
- Safety Statements
- 24 · 24/25
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 29155090 · 29155090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1700 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 1-methylethyl ester
Butanoic acid, 2-methyl-, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, 1-methylethyl 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: Isopropyl 2-methylbutyrate (EC: 266-411-4)
Butanoic acid, 2-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29155090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 24/25
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: 8,415,287 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 13 consumer products that contain Isopropyl 2-methylbutyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Butanoic acid, 2-methyl-, 1-methylethyl ester: ACTIVE
Applications
OccurrenceReported found in Concord grape and strawberry fruit
Usesflavors and fragrances
Upstream & downstream products
Upstream raw materials
Suppliers93 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [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]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
Shandong Deshang Chemical Co., Ltd.+86-0531-8875-2665 +86-13153039501 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳市思美泉生物科技有限公司17683743113;18038040196 · [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]
青岛海力诺化工有限公司198 6221 1367 18561921626
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]
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]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [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]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
泰安嘉岳生物化工有限公司15318151873 13561760680 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [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]
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]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
武汉裕清嘉衡药业有限公司027-83850122 13343472658 · [email protected]
武汉匠信生物科技有限公司19272768272 18007157445 · [email protected]
青岛海力诺化工有限公司[email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
Additional notes
DefinitionChEBI: Isopropyl 2-methylbutanoate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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