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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 521297Generated: October 23, 2026

Tert-Butyl hypochlorite

tbuocl · t-Butyl hypochlorite · Hypochlorous acid, 1,1-dimethylethyl ester · HypochL · tert-C4H9OCl · tert-Butoxy chloride · orous Acid tert-ButyL · TERT-BUTYL HYPOCHLORITE

https://huagongshe.com/en/chemical/521297

Tert-Butyl hypochlorite molecular structure

Identifiers & Physical Properties

CAS No.507-40-4
Molecular formulaC4H9ClO
Average molar mass108.57 g/mol
Monoisotopic mass108.03419259 g/mol
SMILESCC(C)(C)OCl
InChIKeyIXZDIALLLMRYOU-UHFFFAOYSA-N
PubChem CID521297
EC No.208-072-7
DTXSIDDTXSID3074941

Chemical & Physical Properties

XLogP1.8
Topological polar surface area9.2
Hydrogen bond donors0
Hydrogen bond acceptors1
Rotatable bonds0
Heavy atoms6
Formal charge0
Complexity37.3
SpringerMaterials PropertiesChemical shift
Physical DescriptionTert-butyl hypochlorite appears as a slightly yellowish liquid with a pungent odor. Water insoluble. Corrosive to the skin, eyes, and mucous membranes.
Boiling point79.6℃ (750 Torr)
Density0.96
Refractive index1.4010-1.4050
Storage conditionsRefrigerator
SolubilityChloroform (Sparingly), Ethyl Acetate (Slightly)
Physical stateOil
ColorPale Yellow to Yellow
Merck14,1571
StabilityUnstable. Light-sensitive. Highly flammable. Incompatible with strong oxidizing agents. Keep refrigerated below 10 C.
InChIInChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
InChIKeyIXZDIALLLMRYOU-UHFFFAOYSA-N
SMILESClOC(C)(C)C
EWG's Food Scores1
FDA UNIILS2JTI16JZ
EPA Substance Registry SystemHypochlorous acid, 1,1-dimethylethyl ester (507-40-4)
GHS pictogramGHS02,GHS05
Signal wordDanger
GHS hazard statementsH225-H251-H314
GHS precautionary statementsP210-P233-P235+P410-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P407-P420-P501
Risk statements (R)36/37/38
Safety statements (S)26-36/37/39
UN transport numberUN 3255
Hazard class4.2
Packing groupI
Customs code29209090
REACH registrationsActive

Safety & Regulations

GHS classificationDangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P220, P222, P231, P233, P240, P241, P242, P243, P260, P264, P271, P280, P283, P284, P301+P330+P331, P302+P335+P334, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P306+P360, P316, P321, P342+P316, P363, P370+P378, P371+P380+P375, P403, P403+P235, P405, P420, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatory informationChemical: Hypochlorous acid, 1,1-dimethylethyl esterStatus: Active Update: 14-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27424
DOT labelSpontaneously Combustible Corrosive
Fire hazardsExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:· Flammable/combustible material.
Health hazardsExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:· Fire will produce irritating, corrosive and/or toxic gases.
DOT ID and guide3255 135
Reactive groupOxidizing Agents, Strong
Reactivity AlertsStrong Oxidizing Agent
Reactivity ProfileTERT-BUTYL HYPOCHLORITE decomposes exothermically when exposed to UV light to give acetone and chloromethane. Glass containers have burst because of pressure buildup after exposure to fluorescent lighting or daylight. Reacts violently with rubber. Should not be heated to its boiling point.
DOT Hazard Classificationtert-Butyl hypochloriteUN3255Div 4.2 Spontaneously combustible material (49 eCFR § 173.124)PG I: the degree of danger presented by the material is great
Air and Water ReactionsMay ignite on contact with air or moist air. May burn rapidly with flare-burning effect. Water insoluble. Decomposed exothermically by water with the evolution of toxic chlorine gas.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Fire fightingExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:
Accidental release measures· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First aidExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:General First Aid:
Exposure control and personal protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire spill responseExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:
Isolation and EvacuationExcerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:
Emergency Response Planning Guidelines· DO NOT USE WATER, CO2 OR FOAM ON MATERIAL ITSELF.
UN transport numberUN 3255
Customs code29209090
Risk statements (R)36/37/38
Signal wordDanger
GHS pictogramGHS02,GHS05
Safety statements (S)26-36/37/39
Hazard class4.2
Packing groupI
GHS hazard statementsH225-H251-H314
REACH registrationsActive
GHS precautionary statementsP210-P233-P235+P410-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P407-P420-P501

Applications & Uses

Uses

Hypochlorous Acid tert-Butyl Ester_x000D__x000D_DISCONTINUED (cas# 507-40-4) is a compound useful in organic synthesis.

Uses

Dehydration of alcohols; N- and C-chlorinations.

General Description

A slightly yellowish liquid with a pungent odor. Water insoluble. Flash point near 0°F. Corrosive to the skin, eyes, and mucous membranes.