methyl 4-nitrobutyrate

Modify Date: 2024-01-06 18:45:05

methyl 4-nitrobutyrate Structure
methyl 4-nitrobutyrate structure
Common Name methyl 4-nitrobutyrate
CAS Number 13013-02-0 Molecular Weight 147.12900
Density 1.155g/cm3 Boiling Point 238.5ºC at 760mmHg
Molecular Formula C5H9NO4 Melting Point N/A
MSDS Chinese USA Flash Point 107.3ºC

 Use of methyl 4-nitrobutyrate


Methyl 4-nitrobutyrate is a butyric acid derivative which displays anti-inflammatory activity.

 Names

Name methyl 4-nitrobutanoate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.155g/cm3
Boiling Point 238.5ºC at 760mmHg
Molecular Formula C5H9NO4
Molecular Weight 147.12900
Flash Point 107.3ºC
Exact Mass 147.05300
PSA 72.12000
LogP 0.73950
Vapour Pressure 0.0422mmHg at 25°C
Index of Refraction n20/D 1.438(lit.)

 MSDS

Name: Methyl 4-Nitrobutyrate Tech. 80% Material Safety Data Sheet
Synonym: 4-Nitrobutyric Acid Methyl Ester
CAS: 13013-02-0
Section 1 - Chemical Product MSDS Name:Methyl 4-Nitrobutyrate Tech. 80% Material Safety Data Sheet
Synonym:4-Nitrobutyric Acid Methyl Ester

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13013-02-0 Methyl 4-Nitrobutyrate, Tech. 80% 235-866-0
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause skin irritation. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing.
Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 13013-02-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Liquid
Color: clear amber
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 106 - 110 deg C @ 9.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1490g/cm3
Molecular Formula: C5H9NO4
Molecular Weight: 147.13

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13013-02-0: ET5950970 LD50/LC50:
Not available.
Carcinogenicity:
Methyl 4-Nitrobutyrate, Tech. - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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# 13013-02-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13013-02-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13013-02-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ET5950970
CHEMICAL NAME :
Butyric acid, 4-nitro-, methyl ester
CAS REGISTRY NUMBER :
13013-02-0
BEILSTEIN REFERENCE NO. :
1766154
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C5-H9-N-O4
MOLECULAR WEIGHT :
147.15

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 30,56,1967

 Safety Information

Personal Protective Equipment Eyeshields;Gloves;half-mask respirator (US);multi-purpose combination respirator cartridge (US)
Safety Phrases 23-24/25
WGK Germany 3
RTECS ET5950970
HS Code 2915900090

 Synthetic Route

~70%

methyl 4-nitrobutyrate Structure

methyl 4-nitrob...

CAS#:13013-02-0

Literature: Molecules, , vol. 14, # 4 p. 1595 - 1604

~96%

methyl 4-nitrobutyrate Structure

methyl 4-nitrob...

CAS#:13013-02-0

Literature: Simoni, Daniele; Rondanin, Riccardo; Morini, Massimo; Baruchello, Riccardo; Invidiata, Francesco Paolo Tetrahedron Letters, 2000 , vol. 41, # 10 p. 1607 - 1610

~29%

methyl 4-nitrobutyrate Structure

methyl 4-nitrob...

CAS#:13013-02-0

Literature: Dawadi, Prativa B. S.; Schulten, Els A. M.; Lugtenburg, Johan Journal of Labelled Compounds and Radiopharmaceuticals, 2009 , vol. 52, # 9 p. 341 - 349

~%

methyl 4-nitrobutyrate Structure

methyl 4-nitrob...

CAS#:13013-02-0

Detail
Literature: Synthesis, , # 10 p. 841 - 842

 Customs

HS Code 2915900090
Summary 2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

 Articles1

More Articles
Enantioselective Henry addition of methyl 4-nitrobutyrate to aldehydes. Chiral building blocks for 2-pyrrolidinones and other derivatives.

Org. Lett. 12(13) , 3058-61, (2010)

A catalytic highly enantioselective Henry addition of methyl 4-nitrobutyrate to aldehydes using a Cu(II)-amino pyridine complex as catalyst is described. The products resulting from this reaction cons...

 Synonyms

4-nitrobutanoic acid methyl ester
4-Nitrobutyric Acid Methyl Ester
MFCD00007408
EINECS 235-866-0
Methyl 4-nitrobutyrate
BUTYRIC ACID,4-NITRO-,METHYL ESTER
Butanoic acid,4-nitro-,methyl ester
methyl 4-nitro-1-butanoate
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