기본 정보
- 표준 SMILES
C=CC(C)C- InChIKey
YHQXBTXEYZIYOV-UHFFFAOYSA-N- 분자식
- C5H10
- 평균 분자량
- 70.13 g/mol
- 단동위원소 질량
- 70.07825032
개요
3-methyl-1-butene appears as a colorless volatile liquid with a disagreeable odor. Insoluble in water and less dense than water. Vapors heavier than air. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- 3-Methyl-1-butene
- IUPAC
- 3-methylbut-1-ene
- 영어명
- 3-Methyl-1-butene
- 분자식
- C5H10
- 분자량
- 70.1329
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
563-45-1- PubChem CID
- 11239
- DTXSID
DTXSID7060336- ChEBI
CHEBI:77914- UNII
- I08ZWX8BKL
- EC Number
- 209-249-1
- Nikkaji
- J6.505F
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 27
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Aliphatics, Unsaturated
Flammable agents - 4th degree
Solubility
Soluble in benzene; miscible in ethanol and ethyl ether
In water, 130 mg/l @ 25 °C.
Flash Point
less than 20 °F (NFPA, 2010)
-57 °C
BELOW 20 °F (BELOW -7 °C) (CLOSED CUP)
안전 및 규제
GHS 분류
GHS Classification
Danger
H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 156 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1-Butene, 3-methyl-
1-Butene, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butene, 3-methyl- 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)
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Fire Potential
HIGHLY FLAMMABLE, DANGEROUS FIRE ... RISK
Very dangerous fire hazard when exposed to heat, flame, or oxidizers.
Health Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.
Reactivity Profile
3-METHYL-1-BUTENE may react vigorously with strong oxidizing agents. May react exothermically with reducing agents to release hydrogen gas. In the presence of various catalysts (such as acids) or initiators, may undergo exothermic addition polymerization reactions.
DOT Emergency Guidelines
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substances may be transported hot.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
For more DOT Emergency Guidelines (Complete) data for 3-METHYL-1-BUTENE (8 total), please visit the HSDB record page.
안전 및 보호
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 Aid
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
General First Aid:
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Isolation and Evacuation
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Immediate precautionary measure
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 68(SRC), determined from a structure estimation method(2), indicates that 3-methyl-1-butene is expected to have high mobility in soil(SRC). Volatilization of 3-methyl-1-butene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.54 atm-cu m/mole(SRC), determined using the vapor pressure of 903 mm Hg(4), and its water solublity value of 130 mg/l(5). The potential for volatilization of 3-methyl-1-butene from dry soil surfaces may exist(SRC) based upon its vapor pressure(4). 3-Methyl-1-butene's linear, relatively low molecular weight, hydrocarbon structure suggests that biodegradation in soil is expected to be an important fate process(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 68(SRC), determined from a structure estimation method(2), indicates that 3-methyl-1-butene is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.54 atm-cu m/mole(SRC), determined using its vapor pressure of 903 mm Hg(7), and its water solublity value of 130 mg/l(8). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 0.855 hr and 79.56 hr, respectively(SRC). 3-Methyl-1-butene's linear, relatively low molecular weight, hydrocarbon structure suggests that biodegradation in water is expected to be an important fate process(10). According to a classification scheme(5), an estimated BCF of 20(SRC), from an estimated log Kow of 2.6(6) and a regression-derived equation(9), suggests the potential for bioconcentration in aquatic organisms is low.
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-methyl-1-butene, which has a vapor pressure of 903 mm Hg at 25 °C(2), is expected to exist solely as a gas in the ambient atmosphere. Gas-phase 3-methyl-1-butene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 0.5 days(SRC), calculated from its estimated rate constant of 3.18X10-11 cu cm/molecule-sec at 25 °C(3). The rate constant for the gas-phase reaction of 3-methyl-1-butene with ozone has been measured as 9.50X10-18 cu cm/molecule-sec at 25 °C(4). This corresponds to an atmospheric half-life of about 1 hr at an atmospheric concentration of 7X10+11 ozone molecules per cu m(4).
Signs and Symptoms
Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)
Effluent Concentrations
3-Methyl-1-butene is one of the alkenes formed during the combustion of fuel by various engines. The amount of 3-methyl-1-butene detected or its absence from the exhaust emissions is dependent upon the type of fuel used. 3-Methyl-1-butene was identified, not quantified, among the alkenes detected in the exhaust of an afterburning turbojet engine J85-GE-5B(1). The fuel used by the jet engines was kerosene JP5 (85.9% paraffins, 13.4% aromatics and 0.7% olefins). The exhaust emissions of two- (moped) and four-stroke (lawn mower) engines were tested for no-methane hydrocarbons using alkylate- and reformate-based fuels(2). 3-Methyl-1-butene constituted 0.09 weight percent of the emitted hydrocarbons even though it was not present in the alkylate-based fuel. It constituted 0.05 and 0.06 weight percent of reformate-based fuel and its exhaust, respectively. Amounts of C2-C6 hydrocarbons in the exhaust emissions of diesel-burning ferries was compared in Skagerak-Kattegatt-Oresund region of Sweden (3). The amount of 3-methyl-1-butene ranged from <0.03 to 0.05 mg/cu nm during both the crossing and the low-speed maneuvering of the ferries. 3-Methyl-1-butene was also detected in the stack emissions of waste incineration plants(4).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 3-methyl-1-butene can be estimated to be about 68(SRC). According to a classification scheme(2), this estimated Koc value suggests that 3-methyl-1-butene is expected to have high mobility in soil.
Atmospheric Concentrations
SOURCE DOMINATED: 3-Methyl-1-butene was detected in an air samples from Atlanta collected between Aug 23-27, 1990 during the morning rush hour. The average concentration detected was 0.1583 +/- 0.0091 ppbC%(1). In air samples collected on Aug 27, 1990 from Atlanta's Hartsfield International Airport, an average concentration of 3-methyl-1-butene was monitored to be 0.090 +/- 0.022 ppbC%. 3-Methyl-1-butene was also detected in Tingstad Tunnel in Gotesborg, Sweden(2) in samples collected on Jun 6, 1991, Jan 15, Feb 10 and 19, 1992. The percent concentration ranged form 0.06 - 0.11% of the non-methane volatile hydrocarbons.
URBAN/SUBURBAN: A small amount of 3-methyl-1-butene, in the range of 0-2 ppbV, was identified in the Los Angeles air during Septr 29-Nov 13, 1981(1). A mean concentration of 0.9 mg/cu m of 3-methyl-1-butene was measured in the ambient air samples collected during March 20, 1996 to April 16, 1997 in Porto Alegre, Brazil(2). 3-Methyl-1-butene was detected in the ambient atmosphere in city of Lancaster, Northwest England during May-July 1983 with a mean concentration of 38.3 ppbC(3).
RURAL/REMOTE: 3-Methyl-1-butene was a minor component of C2-C6 hydrocarbons measured in rural Northwest England during May-July 1983(1). Mean concentration of 3-methyl-1-butene detected was <0.5 ppbC.
Artificial Pollution Sources
3-Methyl-1-butene's production and use as an intermediate in the manufacture of high-octane fuel and petroleum resins may result in its release to the environment through various waste streams(1). It is emitted in vehicular exhaust from both gasoline and diesel engines(2,3).
규제 정보
DHS Chemicals of Interest (COI)
3-Methyl-1-butene
1
10000
Flammable chemical that can be released at a facility.
화학 및 산업
약리 정보
용도 및 제조
Uses
Used for organic synthesis, in high-octane fuel manufacture, and as a solvent; [HSDB]
Petroleum Production and Refining [Category: Industry]
Organic synthesis, high-octane fuel manufacture.
CHEM INT FOR PETROLEUM RESINS (AS MIXED PENTENES)
HYDROCARBON SOLVENT
Pentenes are components of gasoline and are often produced as by-products of catalytic of thermal cracking of petroleum. (L1287)
U.S. Production
2023: 8,500,000 - <25,000,000 lb
(1977) AT LEAST 4.54X10+8 GRAMS
(1981) 7.43X10+10 G (TOTAL, MIXED PENTENES)
Methods of Manufacturing
Cracking of petroleum, a component of refinery gas.
CATALYTIC CRACKING OR STEAM CRACKING OF PETROLEUM FOLLOWED BY ISOLATION OF C5 FRACTION AND EXTRACTION WITH COLD AQUEOUS SULFURIC ACID
General Manufacturing Information
Petrochemical Manufacturing
1-Butene, 3-methyl-: ACTIVE
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