Basic information
- CAS
617-50-5- Standard SMILES
CC(C)OC(=O)C(C)C- InChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
Isopropyl isobutyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
Names & identifiers
- Preferred name
- Isopropyl isobutyrate
- IUPAC
- propan-2-yl 2-methylpropanoate
- English name
- Isobutyric acid isopropyl ester
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
ISOPROPYL ISOBUTYRATE617-50-5Isopropyl 2-methylpropanoatepropan-2-yl 2-methylpropanoatePropanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 2937UNII-IB2671N3UTIB2671N3UTEINECS 210-517-5FEMA 2937DTXSID10862297ISOPROPYL ISOBUTYRATE [FHFI]
Show more names
ISOBUTYRIC ACID ISOPiso-C3H7C(O)OCH(CH3)2lsopropyl isobutyrateIsopropyl isobutanoateIsopropylIsobutyrate>propan-2-yl 2-methylpropanoate1-Methylethyl2-methylpropanoate
UN 2406RefChem:149822Isopropyl 2-methylpropanoic acidDTXCID70811084Propan-2-yl 2-methylpropanoic acid210-517-5InChI=1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4HWVRPFQGZHKZCEB-UHFFFAOYSA-N
Database identifiers
- CAS
617-50-5- PubChem CID
- 12044
- DTXSID
DTXSID10862297- ChEBI
CHEBI:179991- UNII
- IB2671N3UT
- EC Number
- 210-517-5
- Nikkaji
- J45.635G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 95.1
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.850
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in most organic solvents
(in ethanol)
Boiling Point
120.00 to 121.00 °C. @ 760.00 mm Hg
121 °C
Refractive Index1.394-1.399
Physical Description
Isopropyl isobutyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
colourless to pale yellow liquid
Physicochemical properties
- Melting point
- -95.2 °C · -95.2°C (estimate)
- Boiling point
- 120 °C · 120 °C
- Density
- 0.85 · 0.85
- FLAVIS Number
- 9.415 · 09.415 | Isopropyl isobutyrate
- refractive index
- 20 · n20/D 1.388(lit.)
- FEMA
- 2937 · 2937 | ISOPROPYL ISOBUTYRATE
- Flash point
- 20 °C · 20 °C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- Very diffusive, light, refreshingly fruity odor
- Odor Type
- fruity
- Odor Threshold
- 0.035 ppm · 0.035ppm
- JECFA Number
- 309 · 309
- LogP
- 1.93 · 1.93
- CAS DataBase Reference
- 617 · 617-50-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ISOPROPYL ISOBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 2671 N3UT · IB2671N3UT
- EPA Substance Registry System
- 2 · Propanoic acid, 2-methyl-, 1-methylethyl ester (617-50-5)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- Hazard Codes
- F
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16
- RIDADR
- 2406 · UN 2406
- RTECS
- 5320000 · NQ5320000
- HS Code
- 2915.6 · 2915.60.5000
- HazardClass
- 3 · 3
- PackingGroup
- II
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 68.4% (91 of 133) of all reports.
Danger
H225 (31.6%): Highly Flammable liquid and vapor [Danger 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 133 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1-methylethyl ester
Propanoic acid, 2-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· Inhalation or contact with material may irritate or burn skin and eyes.
DOT ID and Guide2406 127
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
ISOPROPYL ISOBUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
DOT Hazard Classification
Isopropyl isobutyrate
UN2406
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsHighly flammable. Soluble in water.
Hazard Classes and Categories
Flam. Liq. 2 (31.6%)
Flammable agents - 3rd degree
Safety & protection
Fire FightingExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
General First Aid:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Isolation and Evacuation
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.
Safety data
- rtecs
- NQ5320000
- ridadr
- UN 2406
- hs_code
- 2915.60.5000
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16
- hazard_class
- 3
- packing_group
- II
- Hazard statements
- H225
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionIsopropyl isobutyrate has an intense, fruity, ether-like odor. May be prepared by boiling isobutyryl chloride and isopropyl alcohol.
OccurrenceReported found in laurel.
UsesIsopropyl Isobutyrate is a useful reactant in organic synthesis.It is also used occasionally in flavor compositions as a modifier for higher and lower alkylbutyrates in Pineapple, Apricot, Pear and in certain types of Citrus complex flavors. It is the lightest and freshest tasting of all four Propylbutyrates. The concentration of this ester in finished products will vary from 10 to 100 ppm.
General DescriptionA colorless liquid. Flash point near 30°F. Boiling point near 280°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
Preparation methods
PreparationBy boiling isobutyl chloride and isopropyl alcohol.
Upstream & downstream products
Upstream raw materials
Suppliers37 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
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九鼎化学（上海）科技有限公司4009209199 · [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]
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陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Yixing Wencheng Chemical Co., Ltd+86-0510-87501824 +86-13961572207 · [email protected]
Additional notes
DefinitionChEBI: Isopropyl 2-methylpropanoate is a carboxylic ester.
Related reactions
1 records
Compound notes
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