3-Methyl-1-butene

HCID 11239CAS 563-45-1

Basic information

Standard SMILES
C=CC(C)C
InChIKey
YHQXBTXEYZIYOV-UHFFFAOYSA-N
Molecular formula
C5H10
Average molar mass
70.13 g/mol
Monoisotopic mass
70.07825032

Overview

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.

Names & identifiers

Preferred name
3-Methyl-1-butene
IUPAC
3-methylbut-1-ene
English name
3-Methyl-1-butene
Molecular formula
C5H10
Molecular weight
70.1329

Names & synonyms

3-METHYL-1-BUTENE3-Methylbut-1-ene563-45-1Isopropylethylene1-Butene, 3-methyl-2-Methyl-3-buteneVinylisopropylalpha-IsoamyleneIsoamylene.alpha.-Isoamylene3-Methylbutene-1MFCD00008937
Show more names
I08ZWX8BKL(CH3)2CHCH=CH2IsopropyletheneUNII-I08ZWX8BKLHSDB 5696EINECS 209-249-1UN25613,3-dimethylpropene

Database identifiers

CAS
563-45-1
PubChem CID
11239
DTXSID
DTXSID7060336
ChEBI
CHEBI:77914
UNII
I08ZWX8BKL
EC Number
209-249-1
Nikkaji
J6.505F

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
5

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Aliphatics, Unsaturated

Flammable agents - 4th degree

SpringerMaterials PropertiesCoriolis coupling
OdorDisagreeable odor
Density0.6213 @ 25 °C/4 °C
Color/Form... gas
Solubility · 2 items

Soluble in benzene; miscible in ethanol and ethyl ether

In water, 130 mg/l @ 25 °C.

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 3 items

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.)

DOT LabelFlammable Liquid
Fire Hazards · 2 items

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Fire Potential · 2 items

HIGHLY FLAMMABLE, DANGEROUS FIRE ... RISK

Very dangerous fire hazard when exposed to heat, flame, or oxidizers.

Health Hazards · 2 items

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

Hazards SummaryA fire and explosion hazard; [Hawley] A skin and eye irritant; [CAMEO] An irritant; [MSDSonline]

Safety & protection

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Accidental Release Measures · 2 items

· 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 · 2 items

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting ProceduresTo fight fire, use alcohol foam, mist, spray, dry chemical, carbon dioxide.
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Toxicology

TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
Environmental Fate · 3 items

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).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L400) ; inhalation (L400) ; dermal (L400)
Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)

Regulatory information

DHS Chemicals of Interest (COI) · 4 items

3-Methyl-1-butene

1

10000

Flammable chemical that can be released at a facility.

Chemistry & industry

Pharmacology

Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)

Uses & manufacturing

Uses · 6 items

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 · 3 items

2023: 8,500,000 - <25,000,000 lb

(1977) AT LEAST 4.54X10+8 GRAMS

(1981) 7.43X10+10 G (TOTAL, MIXED PENTENES)

Consumer UsesIntermediate
Industry UsesIntermediate
Methods of Manufacturing · 2 items

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

Formulations/PreparationsGrades: Research, 99% min, technical, 95% min.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
安徽旺山旺水特种气体有限公司15906197626 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]

Additional notes

DefinitionChEBI: 3-methylbut-1-ene is an alkene that is but-1-ene carrying a methyl substituent at position 3.

Related reactions

11 records

Linked notes

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