4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid

Modify Date: 2025-08-26 10:17:25

4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid Structure
4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid structure
Common Name 4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid
CAS Number 54557-81-2 Molecular Weight 236.22100
Density 1.33g/cm3 Boiling Point 475.6ºC at 760 mmHg
Molecular Formula C12H12O5 Melting Point 138ºC
MSDS N/A Flash Point 189.1ºC

 Names

Name 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.33g/cm3
Boiling Point 475.6ºC at 760 mmHg
Melting Point 138ºC
Molecular Formula C12H12O5
Molecular Weight 236.22100
Flash Point 189.1ºC
Exact Mass 236.06800
PSA 72.83000
LogP 1.50530
Index of Refraction 1.565
InChIKey LMDXEMFSAHAGGP-UHFFFAOYSA-N
SMILES O=C(O)CCC(=O)c1ccc2c(c1)OCCO2

 MSDS

Name: 4-(2 3-Dihydro-1 4-benzodioxin-6-yl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym: 3-(3,4-Ethylenedioxybenzoyl)propionic aci
CAS: 54557-81-2
Section 1 - Chemical Product MSDS Name:4-(2 3-Dihydro-1 4-benzodioxin-6-yl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym:3-(3,4-Ethylenedioxybenzoyl)propionic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
54557-81-2 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 54557-81-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 137 - 139 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H12O5
Molecular Weight: 236

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54557-81-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION


Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 54557-81-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54557-81-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54557-81-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Safety Information

Hazard Codes Xi
HS Code 2932999099

 Synthetic Route

~91%

4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid Structure

4-[3,4-(ethylen...

CAS#:54557-81-2

Literature: Harrak; Rosell; Daidone; Plescia; Schillaci; Pujol Bioorganic and Medicinal Chemistry, 2007 , vol. 15, # 14 p. 4876 - 4890

~%

4-[3,4-(ethylenedioxy)phenyl]-4-oxobutyric acid Structure

4-[3,4-(ethylen...

CAS#:54557-81-2

Literature: Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, , vol. 18/5 A, p. 1,4

 Precursor & DownStream

Precursor  2

DownStream  0

 Customs

HS Code 2932999099
Summary 2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Bioassay

View more

Name: Primary cell-based high-throughput screening assay for identification of compounds th...
Source: Johns Hopkins Ion Channel Center
Target: regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id: JHICC_RGS_Act_HTS
Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
Name: High throughput fluorescence intensity-based biochemical assay to screen for small mo...
Source: University of Pittsburgh Molecular Library Screening Center
Target: furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens]
External Id: MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.
Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
Name: Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
Source: Broad Institute
Target: N/A
External Id: 7124-01_Inhibitor_SinglePoint_HTS_Activity
Name: Dicer-mediated maturation of pre-microRNA
Source: Center for Chemical Genomics, University of Michigan
Target: N/A
External Id: TargetID_659_CEMA
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 Synonyms

4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-4-oxobutanoic acid
4-[3,4-(Ethylenedioxy)Phenyl]-4-Oxobutyric Acid
4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-buttersaeure
MFCD00168683
4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid
3-(6-<1,4>benzodioxanylcarbonyl)propionic acid
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