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tert-Amyl peroxy-2-ethylhexanoate

HCID 102465
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
686-31-7
Standard SMILES
CCCCC(CC)C(=O)OOC(C)(C)CC
InChIKey
IFXDUNDBQDXPQZ-UHFFFAOYSA-N
Molecular formula
C13H26O3
Average molar mass
230.34 g/mol
Monoisotopic mass
230.18819469

Overview

Tert-amyl peroxy-2-ethylhexanoate appears as colorless to pale yellow liquid. May explode if exposed to heat , shock, or friction. Material must be stored and transported in temperature controlled container. Insoluble in water.

Names & identifiers

Preferred name
tert-Amyl peroxy-2-ethylhexanoate
IUPAC
2-methylbutan-2-yl 2-ethylhexaneperoxoate
English name
tert-Amyl peroxy-2-ethylhexanoate
Molecular formula
C13H26O3
Molecular weight
230.34

Names & synonyms

tert-Amyl peroxy-2-ethylhexanoate686-31-7t-Amylperoxy 2-ethylhexanoate0JW5261S8THexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl esterEINECS 211-687-3UNII-0JW5261S8TDTXSID60862368EC 211-687-3TERT-AMYL 2-ETHYLPERHEXANOATETERT-AMYL 2-ETHYLPEROXYHEXANOATETERT-PENTYL PEROXY-2-ETHYLHEXANOATE
Show more names
TAECAmyl peroxycaprylateamyl peroxy-2-ethylhexanoatetert-Amylperoxyneopentanoatetert-Amyl per-2-ethyl hexanoatetert.-Amylperoxy-2-ethylhexanoattert-pentyl 2-ethylperoxyhexanoate2-methylbutan-2-yl 2-ethylhexaneperoxoate
TERT-AMYL PEROXY-2-ETHYLHEXANOATE, (TECHNICALLY PURE)TERT-AMYL PEROXY-2-ETHYLHEXANOATE, [TECHNICALLY PURE]RefChem:188165LUPERSOL TA 75LUPERSOL 575TRIGONOX 121TRIGONOX 121-50DTXCID30811146

Database identifiers

CAS
686-31-7
PubChem CID
102465
DTXSID
DTXSID60862368
UNII
0JW5261S8T
EC Number
211-687-3
Nikkaji
J69.552A

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
9
Heavy atoms
16
Formal charge
0
Complexity
199

Experimental & physicochemical properties

Physical Description · 2 items

Tert-amyl peroxy-2-ethylhexanoate appears as colorless to pale yellow liquid. May explode if exposed to heat , shock, or friction. Material must be stored and transported in temperature controlled container. Insoluble in water.

Liquid; CBI

Physicochemical properties

Boiling point
68 °C · 68 °C(Press: 0.5 Torr)
Density
0.9075 g/cm3 · 0.9075 g/cm3
vapor pressure
0.019 Pa · 0.019Pa at 25℃
Water Solubility
17.6 mg/L · 17.6mg/L at 20℃
InChI
InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3
InChIKey
IFXDUNDBQDXPQZ-UHFFFAOYSA-N
SMILES
C(OOC(C)(C)CC)(=O)C(CC)CCCC
LogP
4.56 at · 4.56 at 25℃
FDA UNII
0 JW5261S8T · 0JW5261S8T
EPA Substance Registry System
2 · Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester (686-31-7)
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
RIDADR
2898 · UN 2898
TSCA
TSCA listed
HazardClass
5.2 · 5.2
PackingGroup
II
REACH Registrations
Active

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 · 5 items

This chemical does not meet GHS hazard criteria for 26.1% (71 of 272) of reports.

Danger

H242 (73.9%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

P210, P234, P235, P240, P261, P272, P273, P280, P302+P352, P321, 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 272 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester

Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl 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)

REACH registered substance: tert-pentyl 2-ethylperoxyhexanoate (EC: 211-687-3)

Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl 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.

DOT LabelOrganic Peroxide
Fire HazardsExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
Health HazardsExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
Reactive GroupPeroxides, Organic
Reactivity AlertsExplosive
Reactivity ProfileTERT-AMYL PEROXY-2-ETHYLHEXANOATE 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 ReactionsInsoluble in water.
Hazard Classes and CategoriesOrg. Perox. D (73.9%)

Safety & protection

Fire FightingExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
First AidExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
Nonfire Spill ResponseExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
Isolation and EvacuationExcerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:

Safety data

tsca
TSCA listed
ridadr
UN 2898
Signal word
Danger
Symbol(GHS)
GHS02,GHS07,GHS09
hazard_class
5.2
packing_group
II
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: 1,000,000 - <2,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesPlasticizer
General Manufacturing Information · 2 items

CBI

Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester: ACTIVE

Applications

General DescriptionColorless to pale yellow liquid. May explode if exposed to heat , shock, or friction. Material must be stored and transported in temperature controlled container. Insoluble in water.

Suppliers33 total

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]
湖北佩孜医药科技有限公司0712-4220300 17720472265 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
辽宁中茂新材料有限公司+86-13656229759; +86-13656229759 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [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]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
成都康巴斯生物科技有限公司18582381569 · [email protected]
盼得(上海)国际贸易有限公司80159919 18662931292 · [email protected]
巴师傅(上海)生物医药科技有限公司60662071 18117346937 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
湖南秉航新材料有限公司85521272 18932438858 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-15350571055 · [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]
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]
湖北奕化新材料科技有限公司17754433341 18086038039 · [email protected]
Henan Allgreen Chemical Co.,LTD+86-37155567971 +86-13633837469 · [email protected]
江苏博思特化工科技有限公司87161895 15651337098 · [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]
山东项靖邦能源有限公司15550001115 15550001115 · [email protected]
南通众合化工新材料有限公司0513-85666561 15950816326 · [email protected]

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes