Basic information
- CAS
13122-18-4- Standard SMILES
CC(CC(=O)OOC(C)(C)C)CC(C)(C)C- InChIKey
VSJBBIJIXZVVLQ-UHFFFAOYSA-N- Molecular formula
- C13H26O3
- Average molar mass
- 230.34 g/mol
- Monoisotopic mass
- 230.18819469
Overview
This peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures.
Names & identifiers
- Preferred name
- tert-Butyl peroxy-3,5,5-trimethylhexanoate
- IUPAC
- tert-butyl 3,5,5-trimethylhexaneperoxoate
- English name
- tert-Butyl peroxy-3,5,5-trimethylhexanoate
- Molecular formula
- C13H26O3
- Molecular weight
- 230.34
Names & synonyms
tert-butyl 3,5,5-trimethylhexaneperoxoate13122-18-4tert-Butyl peroxy-3,5,5-trimethylhexanoatetert-Butyl 3,5,5-trimethylperoxyhexanoateHexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester84TC2IY818TRIGONOX 42PERBUTYL 355LUPEROX 270tert-butyl 3,5,5-trimethylhexanoylperoxideDTXSID40864365PEROXYHEXANOIC ACID, 3,5,5-TRIMETHYL-, TERT-BUTYL ESTER
Show more names
42strigonox®Perbutyl 355tert-Butylperisononanoatet-butyl 3,3,5-trimethylperoxyhexanoatet-Butyl peroxy-3,5,5-trimethyl hexanoate
TERT-BUTYL PEROXY-3,5,5-TRIMETHYLHEXANOATE, (TECHNICALLY PURE)TERT-BUTYL PEROXY-3,5,5-TRIMETHYLHEXANOATE, [TECHNICALLY PURE]trigonox 42sRefChem:896468tert-butyl peroxyisononanoateTRIGONOX 42-50PSDTXCID90812891236-050-7
Database identifiers
- CAS
13122-18-4- PubChem CID
- 114465
- DTXSID
DTXSID40864365- UNII
- 84TC2IY818
- EC Number
- 236-050-7
- Nikkaji
- J4.395H
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
Physical Description
This peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures.
Other Solid; CBI; Liquid
Physicochemical properties
- Melting point
- -30 °C · -30 °C
- Boiling point
- 312.34 °C · 312.34°C (rough estimate)
- Density
- 0.897 · 0.897
- vapor pressure
- 3 Pa · 3Pa at 30.05℃
- refractive index
- 1.4295 · 1.4295-1.4315
- storage temp.
- Refrigerator (+4°C)
- Water Solubility
- partly miscible
- InChI
- InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
- InChIKey
- VSJBBIJIXZVVLQ-UHFFFAOYSA-N
- SMILES
- C(OOC(C)(C)C)(=O)CC(C)CC(C)(C)C
- LogP
- 4.4 at · 4.4 at 25℃
- CAS DataBase Reference
- 13122 · 13122-18-4
- FDA UNII
- 84 TC2IY818 · 84TC2IY818
- EPA Substance Registry System
- 3 · Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester (13122-18-4)
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 242 · H242-H317-H410
- Precautionary statements
- 210 · P210-P234-P235-P240-P280-P261-P272-P273-P370+P378-P302+P352-P333+P313-P362+P364-P391-P403-P410-P411-P420-P501
- Hazard Codes
- Xi-O,Xi,O
- Risk Statements
- 7 · 7-38
- Safety Statements
- 36 · 36/37/39-3/7-26-14A
- RIDADR
- 2104 · UN 2104
- TSCA
- TSCA listed
- HS Code
- 29159000 · 29159000
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4% (5 of 125) of reports.
Danger
H242 (54.4%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]
P210, P234, P235, P240, P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 125 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexaneperoxoic acid, 3,5,5-trimethyl-, 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: 11-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14600
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelOrganic Peroxide
Fire HazardsExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Health HazardsExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Reactive GroupPeroxides, Organic
Reactivity AlertsExplosive
Reactivity ProfileTERT-BUTYL PEROXY-3,5,5-TRIMETHYLHEXANOATE explodes with great violence when rapidly heated to a critical temperature; pure form is shock sensitive and detonable [Bretherick 1979 p. 602].
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesOrg. Perox. D (54.4%)
Safety & protection
Fire FightingExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
First AidExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Safety data
- tsca
- TSCA listed
- ridadr
- UN 2104
- hs_code
- 29159000
- risk_code
- 7-38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xi-O,Xi,O
- safety_code
- 36/37/39-3/7-26-14A
- Hazard statements
- H242-H317-H410
- REACH Registrations
- Active
- Precautionary statements
- P210-P234-P235-P240-P280-P261-P272-P273-P370+P378-P302+P352-P333+P313-P362+P364-P391-P403-P410-P411-P420-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesCBI
General Manufacturing Information
CBI
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester: ACTIVE
Applications
UsesTert-butyl peroxy-3,5,5-trimethylhexanoate is a clear liquid which has C13H26O3 as chemical formula. It is used as initiator in the production of acrylic polymers, polyethylene and styrene. Further it is applied as curing agent in the production of unsaturated polyester resins.
General DescriptionThis peroxide is sensitive to heat. Storage of tert-Butyl peroxy-3,5,5-trimethylhexanoate must be done so with stringent temperature control measures.
Suppliers36 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
辽宁中茂新材料有限公司+86-13656229759; +86-13656229759 · [email protected]
南通合润生物科技有限公司18362409333 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
辽宁中茂新材料有限公司13656229759; 13656229759 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [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]
湖南嘉航医药科技有限公司85567275 15200744171 · [email protected]
济南国辰泰富化工有限公司0531-88162029 13256661585 · [email protected]
沈阳莫德医药科技有限公司024-23982345 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
武汉吉鑫益邦生物科技有限公司59768661 13297943853 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
重庆卡兰医药有限公司[email protected]
江苏博思特化工科技有限公司87161895 15651337098 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
CD Chemical Group Limited+86-13651442114 · [email protected]
江苏雷恩环保科技有限公司66814573 16651336298 · [email protected]
南通润丰石油化工有限公司66814565 18912298907 · [email protected]
Related reactions
3 records
Compound notes
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