4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

Modify Date: 2025-09-22 15:33:55

4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid Structure
4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid structure
Common Name 4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
CAS Number 175136-33-1 Molecular Weight 250.24700
Density 1.281g/cm3 Boiling Point 482.3ºC at 760mmHg
Molecular Formula C13H14O5 Melting Point 149ºC
MSDS N/A Flash Point 188ºC

 Names

Name 4-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.281g/cm3
Boiling Point 482.3ºC at 760mmHg
Melting Point 149ºC
Molecular Formula C13H14O5
Molecular Weight 250.24700
Flash Point 188ºC
Exact Mass 250.08400
PSA 72.83000
LogP 1.89540
Vapour Pressure 4.09E-10mmHg at 25°C
Index of Refraction 1.553
InChIKey RQYNFIARXFWNDM-UHFFFAOYSA-N
SMILES O=C(O)CCC(=O)c1ccc2c(c1)OCCCO2

 MSDS

Name: 4-(3 4-Dihydro-2h-1 5-benzodioxepin-7-yl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym: 3-(3,4-Trimethylenedioxybenzoyl)propionic aci
CAS: 175136-33-1
Section 1 - Chemical Product MSDS Name:4-(3 4-Dihydro-2h-1 5-benzodioxepin-7-yl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym:3-(3,4-Trimethylenedioxybenzoyl)propionic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
175136-33-1 4-(3,4-Dihydro-2H-1,5-benzodioxepin-7- 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175136-33-1: 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: 145 - 147 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: C13H14O5
Molecular Weight: 250

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# 175136-33-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 175136-33-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175136-33-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175136-33-1 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:Irritant;
Risk Phrases R36/37/38
Safety Phrases S26-S37/39
HS Code 2932999099

 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: A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
External Id: HMS979
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: Dicer-mediated maturation of pre-microRNA
Source: Center for Chemical Genomics, University of Michigan
Target: N/A
External Id: TargetID_659_CEMA
Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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 Synonyms

4-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-4-oxobutanoic acid
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