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HCID 7868Erstellt: 26. Oktober 2026

2,4,4-Trimethyl-1-pentene

https://huagongshe.com/de/chemical/7868

Molekülstruktur von 2,4,4-Trimethyl-1-pentene

Identifikatoren & physikalische Daten

CAS No.107-39-1
SummenformelC8H16
Durchschnittliche Molmasse112,21 g/mol
Monoisotopische Masse112,12520051 g/mol
SMILESC=C(C)CC(C)(C)C
InChIKeyFXNDIJDIPNCZQJ-UHFFFAOYSA-N
PubChem CID7868
ChEMBLCHEMBL3186786
EC No.203-486-4
DTXSIDDTXSID4026765

Chemische & physikalische Eigenschaften

XLogP3,7
Polarare Oberfläche (TPSA)0
H-Brücken-Donoren0
H-Brücken-Akzeptoren0
Frei drehbare Bindungen2
Schwere Atome8
Formalladung0
Komplexität82,7
StoffklassenOther Classes -> Aliphatics, UnsaturatedFlammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
LogP (Verteilungskoeffizient)log Kow= 4.555.44
GeruchGASOLINE-LIKE ODOR
Dichte0.7150 @ 20 °C/4 °CRelative density (water = 1): 0.70.715 @ 20°C0.7150 g/cm3
Color/FormColorless liquid
LöslichkeitInsoluble in water. Soluble in ethyl ether, benzene, carbon tetrachlorideSolubility in water: none
Flammpunkt-5 °C23 °F (-5 °C)
Siedepunkt101.4 °C101 °C101.4 °C @760 [mm Hg]
Schmelzpunkt-93.5 °C-93 °C
Dampfdichte3.8 (AIR= 1)Relative vapor density (air = 1): 3.9
Dampfdruck44.7 [mmHg]44.7 mm Hg @ 25 °CVapor pressure, kPa at 38 °C: 1044.7 [mm Hg] @25 °C

Sicherheit & Vorschriften

GHS-EinstufungDangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)P210, P233, P240, P241, P242, P243, P261, P271, P280, P301+P316, P303+P361+P353, P304+P340, P319, P331, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Regulatorische InformationenChemical: 1-Pentene, 2,4,4-trimethyl-1-Pentene, 2,4,4-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Pentene, 2,4,4-trimethyl- 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)Status: Active Update: 19-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14774The 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.)
BrandgefahrenHighly flammable. Heating will cause rise in pressure with risk of bursting. Vapour/air mixtures are explosive.
BrandpotenzialFIRE HAZARD: DANGEROUS, WHEN EXPOSED TO HEAT OR FLAMECAN REACT VIGOROUSLY WITH OXIDIZING MATERIALS.FLAMMABLE, DANGEROUS FIRE RISK.
GefahrenübersichtA skin, eye, and respiratory tract irritant[ICSC] Inhalation of high concentrations can cause CNS depressionMay act as a simple asphyxiant at high vapor concentrations[HSDB] An irritant[MSDSonline] A CNS depressant[AIHA]
EG-EinstufungSymbol: F, NR: 11-51/53S: (2)-9-16-29-33-61
UN-EinstufungUN Hazard Class: 3UN Pack Group: II
Chemical DangersReacts violently with oxidants.
Flammable LimitsLower flammable limit: 0.8% by volumeUpper flammable limit: 4.8% by volume
Physical DangersThe vapour is heavier than air and may travel along the grounddistant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.
DOT Hazard ClassificationDiisobutylene, isomeric compoundsUN2050Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium
NFPA Hazard Classification2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.3 - Liquids and solids that can be ignited under almost all ambient temperature conditions. Materials produce hazardous atmospheres with air under almost all ambient temperatures or, though unaffected by ambient temperatures, are readily ignited under almost all conditions.0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)Flam. Liq. 2 (82.8%)Flammable liquid - category 2Flammable liquids - Category 2Hazardous to the aquatic environment (Acute) - Category 1
BrandbekämpfungUse powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. Combat fire from a sheltered position.
Erste-Hilfe-MaßnahmenFresh air, rest. Artificial respiration may be needed. Refer for medical attention.Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give a slurry of activated charcoal in water to drink. Do NOT induce vomiting. Refer for medical attention .
Sichere LagerungFireproof. Separated from strong oxidants. Cool. Keep in a well-ventilated room.
BrandbekämpfungsverfahrenFOAM, CARBON DIOXIDE, DRY CHEMICAL ...
LagerbedingungenSTORAGE TEMPERATURE: AMBIENTVENTING: OPEN (FLAME ARRESTER) OR PRESSURE-VACUUM.
EntsorgungsverfahrenSRP: 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.
Verschüttetes entsorgenEvacuate danger area! Personal protection: self-contained breathing apparatus. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles or eye protection in combination with breathing protection.
Fire PreventionNO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. Prevent build-up of electrostatic charges (e.g., by grounding). Do NOT use compressed air for filling, discharging, or handling.
Inhalation RiskA harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
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)
Gesundheitliche AuswirkungenPetroleum 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)
UmweltverhaltenTERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 275(SRC), determined from a structure estimation method(2), indicates that 2,4,4-trimethyl-1-pentene is expected to have moderate mobility in soil(SRC). Volatilization of 2,4,4-trimethyl-1-pentene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.75 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of 2,4,4-trimethyl-1-pentene from dry soil surfaces may exist based upon a vapor pressure of 44.7 mm Hg(4). 2,2,4-Trimethyl-1-pentene is expected to biodegrade slowly in soil based upon no biodegradation in the Japanese MITI test(5).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 275(SRC), determined from a structure estimation method(2), indicates that 2,4,4-trimethyl-1-pentene 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 0.75 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 1.08 hr and 4.19 days, respectively(SRC). 2,2,4-Trimethyl-1-pentene is expected to biodegrade slowly in water based upon no biodegradation in the Japanese MITI test(7). According to a classification scheme(5), an estimated log BCF of 2.80(SRC), from a log Kow of 4.55(7) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is high.ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,4,4-trimethyl-1-pentene, which has a vapor pressure of 44.7 mm Hg at 25 °C(2), is expected to exist solely in a vapor-phase in the ambient atmosphere. Vapor-phase 2,4,4-trimethyl-1-pentene 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 0.3 hr(SRC), calculated from its estimated rate constant of 53.19X10-12 cu cm/molecule-sec at 25 °C(SRC), determined using a structure estimation method(3). The rate constant for the vapor-phase reaction of 2,2,4-trimethyl-1-pentene with ozone has been estimated as 1.2X10-17 cu cm/molecule-sec at 25 °C(3). This corresponds to an atmospheric half-life of about 23 hrs at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(3).
Unerwünschte WirkungenNeurotoxin - Acute solvent syndrome
ExpositionspfadeThe substance can be absorbed into the body by inhalation.Oral (L400)inhalation (L400)dermal (L400)
ToxizitätsübersichtPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Signs and SymptomsConfusion. Cough. Dizziness. Drowsiness. Lethargy. Headache. Sore throat.Redness.Redness. Pain.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 ConcentrationsThe emission rate of 2,4,4-trimethyl-1-pentene into the atmosphere was determined to be 4 metric tons/day in the California South Coast air basin(1). 2,4,4-Trimethyl-1-pentene has also been detected among organic gases in the emissions from diesel- and gasoline-fueled engines(2).
ICSC Environmental DataThe substance is toxic to aquatic organisms. Bioaccumulation of this chemical may occur in fish. It is strongly advised not to let the chemical enter into the environment because it is persistent.
Soil Adsorption/MobilityUsing a structure estimation method based on molecular connectivity indices(1), the Koc for 2,4,4-trimethyl-1-pentene can be estimated to be about 275(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,4,4-trimethyl-1-pentene is expected to have moderate mobility in soil.
Atmospheric ConcentrationsURBAN/SUBURBAN: An average concn of 0.93 ug/cu m of 2,4,4-trimethyl-1-pentene was measured in Southern California over September 8-9, 1993. During the same time period an average concentration of 0.15 ug/cu m of 2,4,4-trimethyl-1-pentene was measured in San Nicholas, an island located approximately 100 km south and west of Los Angeles(1).
Human Toxicity Excerpts/CNS DEPRESSANT/ ... IN HIGH CONCN. /DIISOBUTYLENE/LOW GENERAL TOXICITYMAY ACT AS SIMPLE ASPHYXIANT IN HIGH VAPOR CONCN.
AlarmwortAchtung
GefahrenhinweiseCode Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H225