Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester

HCID 70447

Basic information

CAS
995-33-5
Standard SMILES
CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIKey
BXIQXYOPGBXIEM-UHFFFAOYSA-N
Molecular formula
C17H34O6
Average molar mass
334.4 g/mol
Monoisotopic mass
334.2355388

Names & identifiers

Preferred name
Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester
IUPAC
butyl 4,4-bis(tert-butylperoxy)pentanoate
English name
Butyl 4,4-bis(tert-butyldioxy)valerate
Molecular formula
C17H34O6
Molecular weight
334.45

Names & synonyms

Butyl 4,4-bis(tert-butyldioxy)valerate995-33-5EINECS 213-626-6Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl esterPentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl esterRefChem:859977213-626-6butyl 4,4-bis(tert-butylperoxy)pentanoatevarox dcp-40kevarox dcp-40cButyl 4,4-di(tert-butylperoxy)valeratevarox 230-xl
Show more names
rigonox 17Trigonox 17Perhexa V 40Luperox 230XLTrigonox 17/40butyl 4,4-di(butylperoxy)valerate
varox 118Butyl 4,4'-bis(tert-butylperoxy)valerate (Technical Grade)n-butyl 4,4-bis(t-butylperoxy) valerate4,4-bis[(1,1-dimethylethyl)dioxy]-pentanoicacibutylesterButyl 4,4-bis(tert-butylperoxy)pentanoate; Butyl 4,4-bis(tert-butylperoxy)valerate;Butyl 4,4-di-tert-butylperoxyvalerate; Butyl 4,4'-bis(tert-butylperoxy)valerate;SCHEMBL44038DTXSID1061366butyl-4,4-bis(tert.-butyl peroxy)valerate

Database identifiers

CAS
995-33-5
PubChem CID
70447
DTXSID
DTXSID1061366
EC Number
213-626-6
Nikkaji
J4.393A

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
63.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
13
Heavy atoms
23

Experimental & physicochemical properties

Physical Description · 3 items

This solid 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.

This solid 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.

Dry Powder; CBI

Physicochemical properties

Boiling point
363.9 · 363.9±37.0 °C(Predicted)
Density
0.9669 g/cm3 · 0.9669 g/cm3
vapor pressure
0.053 Pa · 0.053Pa at 25℃
solubility
Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
form
Oil
color
Colourless

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides];H400 (77.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (59.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H411 (77.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard];H413 (22.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P210, P234, P235, P240, P273, P280, P370+P378, P391, P403, P410, P411, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester

Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl 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: 15-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21030

Butyl 4,4-bis(tert-butyldioxy)valerate: 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.

DOT LabelOrganic Peroxide
Fire Hazards · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;May explode from heat, shock, friction or contamination. May ignite combustibles (wood, paper, oil, clothing, etc.). May be ignited by heat, sparks or flames. May burn rapidly with flare-burning effect. Containers may explode when heated. Runoff may create fire or explosion hazard. (ERG, 2024)

Health Hazards · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;Fire may produce irritating, corrosive and/or toxic gases. Ingestion or contact (skin, eyes) with substance may cause severe injury or burns. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

Reactive Group · 2 items

Peroxides, Organic;Acetals, Ketals, Hemiacetals, and Hemiketals

Peroxides, Organic;Acetals, Ketals, Hemiacetals, and Hemiketals

Reactivity Alerts · 2 items

Strong Oxidizing Agent

Explosive;Strong Oxidizing Agent

Safety & protection

Fire Fighting · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;SMALL FIRE: Water spray or fog is preferred; if water not available use dry chemical, CO2 or regular foam.;LARGE FIRE: Flood fire area with water from a distance. Use water spray or fog; avoid aiming straight or solid streams directly onto the product. Do not move cargo or vehicle if cargo has been exposed to heat. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

First AidExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;Refer to the "General First Aid" section. Specific First Aid: Contaminated clothing may be a fire risk when dry. (ERG, 2024)
Nonfire Spill Response · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Keep combustibles (wood, paper, oil, etc.) away from spilled material. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Keep substance wet using water spray. Stop leak if you can do it without risk.;SMALL SPILL: Pick up with inert, damp, non-combustible material using clean, non-sparking tools and place into loosely covered plastic containers for later disposal.;LARGE SPILL: Wet down with water and dike for later disposal. Prevent entry into waterways, sewers, basements or confined areas. DO NOT CLEAN-UP OR DISPOSE OF, EXCEPT UNDER SUPERVISION OF A SPECIALIST. (ERG, 2024)

Isolation and Evacuation · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;LARGE SPILL: Consider initial evacuation for at least 250 meters (800 feet) in all directions.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 item

Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)

Regulatory information

Regulatory Information · 4 items

Chemical: Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester

Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl 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: 15-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21030

Butyl 4,4-bis(tert-butyldioxy)valerate: 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.

Safety data

tsca
TSCA listed
ridadr
UN 2140/2141
Signal word
Danger
Symbol(GHS)
GHS02,GHS09
hazard_class
5.2
packing_group
II

Chemistry & industry

Uses & manufacturing

U.S. Production2023: <75,000 lb;2022: <75,000 lb;2021: <75,000 lb;2020: <75,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesCBI;Processing aids not otherwise specified;Intermediate;Hardener
General Manufacturing Information · 2 items

Rubber Product Manufacturing;CBI;All Other Basic Organic Chemical Manufacturing

Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester: ACTIVE

Applications · 2 items

UsesButyl 4,4'-bis(tert-butylperoxy)valerate acts as a crosslinker peroxide agent in the synthesis of polymers.

General DescriptionButyl 4,4-bis(tert-butyldioxy)valerate is sensitive to heat. Storage of Butyl 4,4-bis(tert-butyldioxy)valerate must be done so with stringent temperature control measures. It's explosion hazard is also mitigated by mixing the peroxide with an inert solid.

Suppliers22 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]

Related reactions

1 records

Compound notes

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