Basic information
- CAS
107-71-1- Standard SMILES
CC(=O)OOC(C)(C)C- InChIKey
SWAXTRYEYUTSAP-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Overview
This liquid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide with an inert solid.
Names & identifiers
- Preferred name
- tert-Butyl peroxyacetate
- IUPAC
- tert-butyl ethaneperoxoate
- English name
- tert-Butyl peroxyacetate
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
Show more names
Database identifiers
- CAS
107-71-1- PubChem CID
- 61019
- DTXSID
DTXSID9029142- UNII
- FJ3F3S50CS
- EC Number
- 203-514-5
- Nikkaji
- J2.858D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Peroxides, Organic
Flammable agents - 3rd degree
Physical Description
This liquid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide with an inert solid.
Liquid
Liquid; [CAMEO] Solution in 10-30% aliphatic hydrocarbons (Stoddard type): Light yellow liquid with a pungent odor; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -20 °C · -20 °C
- Boiling point
- 184.08 °C · 184.08°C (rough estimate)
- Density
- 0.828 g/mL · 0.828 g/mL at 25 °C
- vapor pressure
- 1.966 Pa · 1.966Pa at 25℃
- refractive index
- 20 · n20/D 1.412
- Flash point
- 99 °F · 99 °F
- storage temp.
- Refrigerator (+4°C) + Flammables area
- form
- Solution
- color
- Clear
- Water Solubility
- 3.878 g/L · 3.878g/L at 25℃
- InChI
- InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
- InChIKey
- SWAXTRYEYUTSAP-UHFFFAOYSA-N
- SMILES
- C(OOC(C)(C)C)(=O)C
- LogP
- 1.6 at · 1.6 at 25℃
- Indirect Additives used in Food Contact Substances
- TERT-BUTYL PEROXYACETATE
- CAS DataBase Reference
- 107 · 107-71-1(CAS DataBase Reference)
- FDA 21 CFR
- 177.26 · 177.2600
- FDA UNII
- 3 F3S50CS · FJ3F3S50CS
- EPA Substance Registry System
- tert-Butyl peroxyacetate (107-71-1)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 226 · H226-H242-H317-H319-H331-H411
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243-P280-P234-P235-P261-P272-P264-P271-P273-P303+P361+P353-P370+P378-P302+P352-P333+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P311-P391-P403+P235-P403-P410-P411-P420-P403+P233-P405-P501
- target organs
- Central nervous system, Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,T,O,Xi
- Risk Statements
- 23 · 23/24/25-36/37/38-40-65-22-10-7-45-46
- Safety Statements
- 16 · 16-26-36/37/39-45-62-47-14-7-53-3/7-36/37-35
- RIDADR
- 3103 · UN 3103 5.2
- WGK Germany
- 2 · 2
- RTECS
- 8925000 · SD8925000
- TSCA
- TSCA listed
- HazardClass
- 5.2 · 5.2
- PackingGroup
- II
- HS Code
- 29159000 · 29159000
- Storage Class
- 5.2 · 5.2 - Organic peroxides and self-reacting hazardous materials
- Hazard Classifications
- 4 OralAsp · Acute Tox. 4 OralAsp. Tox. 1Carc. 1BEye Irrit. 2Flam. Liq. 3Muta. 1BOrg. Perox. CSkin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (19.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P234, P235, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P403+P235, P405, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 629 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H201: (Deleted) Explosive; mass explosion hazard [Danger Explosives]
Hazard information
Regulatory Information
Chemical: Ethaneperoxoic acid, 1,1-dimethylethyl ester
Ethaneperoxoic acid, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethaneperoxoic acid, 1,1-dimethylethyl 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)
Status: Active Update: 31-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/22656
Ethaneperoxoic acid, 1,1-dimethylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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.)
Hazards Summary
A strong oxidizer that may cause fire or explosion on contact with combustible materials; Explosive and sensitive to heat and shock; [CAMEO] A moderate eye irritant; Causes respiratory depression, GI bleeding, abnormal liver function results, and effects on spermatogenesis in acute inhalation studies (species not specified); Causes abnormal recording from peripheral motor nerves, proteinuria, hemolysis, and effects on spermatogenesis and male reproductive organs in acute inhalation studies of rats; [RTECS] Solution in 10-30% aliphatic hydrocarbons (Stoddard type, CAS# 8052-41-3): Organic peroxide that may cause fire or explode on heating; A skin and strong eye irritant; Harmful by ingestion; Possible carcinogen and mutagen; [Sigma-Aldrich MSDS] See Peroxybenzoic acid, t-butyl ester and Diisopropyl peroxydicarbonate.
Reactivity Profile
TERT-BUTYL PEROXYACETATE explodes with great violence when rapidly heated to a critical temperature; pure form is shock sensitive and detonable [Bretherick 1979 p. 602]. Upon contact with organic matter, t-butyl peroxyacetate can ignite or give rise to an explosion [Haz. Chem. Data 1973 p. 77].
DOT Hazard Classification
tert-Butyl peroxyacetate, with more than 76 percent in solution
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Hazard Classes and Categories
Flam. Liq. 3 (19.4%)
Explosives - Division 1.1
Flammable agents - 3rd degree, Reactive agents - 4th degree
Safety & protection
Toxicology
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SD8925000
- ridadr
- UN 3103 5.2
- hs_code
- 29159000
- risk_code
- 23/24/25-36/37/38-40-65-22-10-7-45-46
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS07,GHS09
- hazard_code
- F,T,O,Xi
- safety_code
- 16-26-36/37/39-45-62-47-14-7-53-3/7-36/37-35
- hazard_class
- 5.2
- Storage Class
- 5.2 - Organic peroxides and self-reacting hazardous materials
- packing_group
- II
- target organs
- Central nervous system, Respiratory system
- Hazard statements
- H226-H242-H317-H319-H331-H411
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAsp. Tox. 1Carc. 1BEye Irrit. 2Flam. Liq. 3Muta. 1BOrg. Perox. CSkin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P280-P234-P235-P261-P272-P264-P271-P273-P303+P361+P353-P370+P378-P302+P352-P333+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P311-P391-P403+P235-P403-P410-P411-P420-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Plastics Product Manufacturing
Ethaneperoxoic acid, 1,1-dimethylethyl ester: ACTIVE
Applications
UsesIt is used to initiate polymerization, and inorganic syntheses.
UsesAllows the direct copper catalyzed acetoxylation of β-lactams at the 4-position.
UsesPolymerization initiator for vinyl monomers, manufacture of polyethylene and polystyrene.
General Descriptiontert-Butyl peroxyacetate is sensitive to heat. Storage of tert-Butyl peroxyacetate must be done so with stringent temperature control measures. It's explosion hazard is also mitigated by mixing the peroxide with an inert solid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers53 total
Related reactions
Compound notes
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