Piperonyl isobutyrate
Basic information
- CAS
5461-08-5- Standard SMILES
CC(C)C(=O)OCc1ccc2c(c1)OCO2- InChIKey
RQULTIASPCVEFO-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Overview
Piperonyl isobutyrate is a member of benzodioxoles.
Names & identifiers
- Preferred name
- Piperonyl isobutyrate
- IUPAC
- 1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
- English name
- PIPERONYL ISOBUTYRATE
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
Piperonyl isobutyrate5461-08-5Piperonyl 2-methylpropanoateHeliotropyl 2-methylpropanoateY8HBR1ACYAFEMA No. 2913NSC-23947PROPANOIC ACID, 2-METHYL-, 1,3-BENZODIOXOL-5-YLMETHYL ESTERDTXSID80639172H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoateRefChem:174463DTXCID1041762
Show more names
FEMA 2913Piperonylisobutyrate,99%PIPERONYL ISOBUTYRATE 98+%ISOBUTYRIC ACID PIPERONYL ESTER3,4-METHYLENEDIOXYBENZYL ISOBUTYRATE(1,3-BENZODIOXOL-5-YL)METHYL ISOBUTYRATEisobutyric acid 3,4-methylenedioxybenzyl ester
1,3-benzodioxole-5-methanol isobutyrate226-745-3229-993-01,3-Benzodioxol-5-ylmethyl 2-methylpropanoatebenzo[d][1,3]dioxol-5-ylmethyl isobutyrate1,3-Benzodioxol-5-ylmethyl isobutyrate3,4-Methylenedioxybenzyl 2-methylpropanoatepiperonylisobutyrat
Database identifiers
- CAS
5461-08-5、6890-27-3- PubChem CID
- 62580
- DTXSID
DTXSID8063917- ChEBI
CHEBI:174138- UNII
- Y8HBR1ACYA
- EC Number
- 226-745-3、229-993-0
- Nikkaji
- J208.651D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
Chemical ClassesOther Uses -> Food Additives
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 91 · 91-92 °C0.005 mm Hg(lit.)
- Density
- 1.154 g/mL · 1.154 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.511(lit.)
- FEMA
- 2913 · 2913 | PIPERONYL ISOBUTYRATE
- FLAVIS Number
- 9.43 · 09.430 | Piperonyl isobutyrate
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
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 0.8% (11 of 1399) of reports.
Warning
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1399 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester: ACTIVE
Applications
UsesPiperonyl Isobutyrate is a synthetic flavoring agent that is a mod- erately stable, colorless to light yellow liquid of fruity odor. it should be stored in glass or resin-lined containers. it is used in flavors for cherry, berry, and peach aroma with applications in beverages, candy, and baked goods at 1–4 ppm.
Preparation methods
PreparationBy esterification of the corresponding alcohol with isobutyric acid.
Additional notes
DefinitionChEBI: Piperonyl isobutyrate is a member of benzodioxoles.
Suppliers
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Related reactions
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Compound notes
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