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Piperonyl acetate

HCID 9473
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Basic information

CAS
326-61-4
Standard SMILES
CC(=O)OCc1ccc2c(c1)OCO2
InChIKey
PFWYHTORQZAGCA-UHFFFAOYSA-N
Molecular formula
C10H10O4
Average molar mass
194.18 g/mol
Monoisotopic mass
194.0579088

Overview

Piperonyl acetate is a clear pale yellow liquid. Insoluble in water. (NTP, 1992)

Names & identifiers

Preferred name
Piperonyl acetate
IUPAC
1,3-benzodioxol-5-ylmethyl acetate
English name
PIPERONYL ACETATE
Molecular formula
C10H10O4
Molecular weight
194.18

Names & synonyms

PIPERONYL ACETATE326-61-4Heliotropyl acetate1,3-benzodioxol-5-ylmethyl acetateHeliotropin acetatePiperonyl alcohol, acetate3,4-Methylenedioxybenzyl acetateFEMA No. 29121,3-Benzodioxole-5-methanol, acetateAcetic acid, (3,4-methylenedioxy)benzyl esterDTXSID2025925090XZ4C7VN
Show more names
FEMA 2912PiperonylacetatHELIOTROPYLACETATPiperonylAcetate>PIPERONYL ACETATE 99+%piperonylalcohol,acetateAcetic Acid Piperonyl Ester
1,3-Benzodioxole-5-methanol, 5-acetateNSC-406725DTXCID9059252H-1,3-benzodioxol-5-ylmethyl acetateRefChem:1744611,3-Benzodioxole-5-methanol acetate206-312-5Benzo[d][1,3]dioxol-5-ylmethyl acetate

Database identifiers

CAS
326-61-4
PubChem CID
9473
DTXSID
DTXSID2025925
ChEMBL
CHEMBL1366925
ChEBI
CHEBI:173936
UNII
090XZ4C7VN
EC Number
206-312-5
Nikkaji
J33.464B

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
44.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
14
Formal charge
0
Complexity
216

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Piperonyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.227-1.239
Flavoring AgentsEU Flavoring substances
Solubility · 4 items

Insoluble (<1 mg/ml) (NTP, 1992)

very slightly

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point · 2 items

150.00 to 151.00 °C. @ 10.00 mm Hg

150-151 °C (10 mm Hg)

Melting Point51 °C
Refractive Index1.523-1.529
Physical Description · 3 items

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 · 3 items

This chemical does not meet GHS hazard criteria for 98.2% (165 of 168) of all reports.

Not Classified

Aggregated GHS information provided per 168 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: 1,3-Benzodioxole-5-methanol, acetate

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Piperonyl acetate (EC: 206-312-5)

1,3-Benzodioxole-5-methanol, acetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1,3-Benzodioxole-5-methanol, acetate: Environment tier I assessment
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is an irritant. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 item

PIPERONYL ACETATE 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.

Air and Water Reactions

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 5 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1,3-Benzodioxole-5-methanol, 5-acetate: ACTIVE
Applications · 3 items

OccurrenceReported found in endive (Cichorium endivia L.).

UsesPiperonyl Acetate is a synthetic flavoring agent that is a stable, col- orless to light yellow liquid of heliotrope odor. it should be stored in glass or resin-lined containers. it is used in flavors for berry notes with applications in beverages, candy, ice cream, and baked goods at 50–90 ppm.

General DescriptionClear pale yellow liquid. Insoluble in water.

Preparation methods

PreparationBy acetylation of the corresponding alcohol; by boiling dimethylpiperonyl amine with acetic anhydride.

Upstream & downstream products

Upstream raw materials

1-(benzo[d][1,3]dioxol-5-yl)-N,N-dimethylmethanamine

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Piperonyl acetate is a clear pale yellow liquid. Insoluble in water. (NTP, 1992)

Solid

colourless oily liquid with a sweet, light, floral-fruity odour

Physicochemical properties

Melting point
51 °C · 51°C
Boiling point
150 · 150-151 °C10 mm Hg(lit.)
Density
1.227 g/mL · 1.227 g/mL at 25 °C(lit.)
vapor pressure
0.138 · 0.138-39.5Pa at 20-75℃
FEMA
2912 · 2912 | PIPERONYL ACETATE
refractive index
20 · n20/D 1.5265(lit.)
FLAVIS Number
9.22 · 09.220 | Piperonyl acetate
Flash point
230 °F · >230 °F
storage temp.
2 · Storage temp. 2-8°C
form
Liquid
color
A colourless oily liquid with a floral-like odour
Odor
100 % · at 100.00 %. sweet floral strawberry jam hawthorn metallic
Odor Type
floral
biological source
synthetic
JECFA Number
894 · 894
Stability
Stable. Combustible.
Major Application
flavors and fragrances
Cosmetics Ingredients Functions
PERFUMING
InChI
1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
InChIKey
PFWYHTORQZAGCA-UHFFFAOYSA-N
SMILES
CC(=O)OCc1ccc2OCOc2c1
LogP
1.68 at · 1.68 at 20℃ and pH7
CAS DataBase Reference
326 · 326-61-4(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS)
PIPERONYL ACETATE
EWG's Food Scores
1 · 1
FDA UNII
90 XZ4C7VN · 090XZ4C7VN
NIST Chemistry Reference
3 · 3,4-Methylenedioxybenzyl acetate(326-61-4)
EPA Substance Registry System
Piperonyl acetate (326-61-4)
UNSPSC Code
12164502 · 12164502
NACRES
21 · NA.21
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H317
Precautionary statements
261 · P261-P264-P270-P280-P301+P312-P302+P352
PPE
Eyeshields, Gloves
WGK Germany
2 · 2
RTECS
9050000 · AI9050000
TSCA
TSCA listed
HS Code
2909.3 · 2909.30.6000
Storage Class
10 · 10 - Combustible liquids
Hazard Classifications
3 · Aquatic Chronic 3
Toxicity
50 in · The acute oral LD50 in rats was reported as 2.1 g/kg (1.81-2.39 g/kg) (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Moreno, 1973).
REACH Registrations
Active
Insoluble in water.
Hazard Classes and CategoriesNot Classified

Safety & protection

Fire FightingFires involving this compound should be controlled with a dry chemical,carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with toluene followed by washing with a strong soap and water solution. Do no reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
AI9050000
hs_code
2909.30.6000
Toxicity
The acute oral LD50 in rats was reported as 2.1 g/kg (1.81-2.39 g/kg) (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Moreno, 1973).
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
10 - Combustible liquids
Hazard statements
H302-H317
REACH Registrations
Active
Hazard Classifications
Aquatic Chronic 3
Precautionary statements
P261-P264-P270-P280-P301+P312-P302+P352
1,3-Benzodioxole, 5-[[(trimethylsilyl)oxy]methyl]-
Piperonyl chloride
Piperonyl alcohol
Ethyl acetate
Isopropenyl acetate
Sodium acetate
Acetyl chloride
Vinyl acetate
N,N-Dimethylacetamide
Acetic anhydride

Additional notes

DefinitionChEBI: Piperonyl acetate is a member of benzodioxoles.