Isopentane

HCID 6556CAS 68513-65-5

기본 정보

표준 SMILES
CCC(C)C
InChIKey
QWTDNUCVQCZILF-UHFFFAOYSA-N
분자식
C5H12
평균 분자량
72.15 g/mol
단동위원소 질량
72.09390038

개요

Watery colorless liquid with a gasoline-like odor. Floats on water. Flammable, irritating vapor is produced. Boiling point is 82 °F. (USCG, 1999)

이름 및 식별자

우선 이름
Isopentane
IUPAC
2-methylbutane
영어명
Isopentane
분자식
C5H12
분자량
72.14878

이름 및 동의어

2-MethylbutaneISOPENTANE78-78-4IsoamylhydrideButane, 2-methyl-iso-Pentane1,1,2-TrimethylethaneDimethylethylmethaneEthyldimethylmethanemethylbutane1,1-dimethylpropaneiso-C5H12
이름 더 보기
(CH3)2CH-CH2-CH3DTXSID8025468ZH67814I0ONSC-119476CHEBI:30362R-601aNSC119476RefChem:5918

데이터베이스 식별자

CAS
68513-65-5、78-78-4
PubChem CID
6556
DTXSID
DTXSID8025468
ChEMBL
CHEMBL1797287
ChEBI
CHEBI:30362
UNII
ZH67814I0O
EC Number
201-142-8
Nikkaji
J4.222F

물성

구조 계산 물성

XLogP
2.6
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
1
무거운 원자 수
5

실험 및 물리화학적 성질

Chemical ClassesFlammable agents - 4th degree
SolventsSolvents -> Aliphatics, Saturated (<C12)
Cosmetics · 2건

Cosmetic ingredients (Isopentane) -> CIR (Cosmetic Ingredient Review)

Viscosity controlling; Propellant; Solvent

SpringerMaterials PropertiesBoiling point
LogP2.3
Odor · 2건

Pleasant odor

Gasoline-like odor

물리화학적 성질

녹는점
-159.9 °C · -159.9 °C
끓는 점
27.8 °C · 27.8 °C
밀도
0.6201 g/cm3 · 0.6201 g/cm3

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H224: Extremely flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P271, P273, P280, P301+P316, P303+P361+P353, P304+P340, P319, P331, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H224 (95.8%): Extremely flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P271, P273, P280, P301+P316, P303+P361+P353, P304+P340, P319, P331, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 5건

Chemical: Butane, 2-methyl-

Butane, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butane, 2-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)

Status: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15838

Butane, 2-methyl-: HSNO Approval: HSR001177 Approved with controls

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.)

Other Safety InformationIMAP assessments - Butane, 2-methyl-: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 3건

Behavior in Fire: Highly volatile liquid. Vapors may explode when mixed with air. (USCG, 1999)

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

Extremely flammable. Heating will cause rise in pressure with risk of bursting. Vapour/air mixtures are explosive.

Fire PotentialFlammable liquid. A very dangerous fire and explosion hazard when exposed to heat, flame or oxidizers.
Health Hazards · 2건

Inhalation causes irritation of respiratory tract, cough, mild depression, irregular heartbeat. Aspiration causes severe lung irritation, coughing, pulmonary edema; excitement followed by depression. Ingestion causes nausea, vomiting, swelling of abdomen, headache, depression. (USCG, 1999)

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

안전 및 보호

Fire Fighting · 2건

Fire Extinguishing Agents Not to Be Used: Water may be ineffective

Use powder, carbon dioxide, alcohol-resistant foam, water spray. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4건

Fresh air, rest. Refer for medical attention.

First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. Do NOT induce vomiting. Refer immediately for medical attention.

Accidental Release Measures · 2건

· 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 · 2건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

General First Aid:

Safe StorageFireproof. Well closed. Separated from strong oxidants. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.
Firefighting Hazards · 4건

Flash back possible over considerable distance. Container explosion may occur under fire conditions. Vapors may form explosive mixture with air.

Vapors are heavier than air and will collect in low areas. Vapors may travel long distances to ignition sources and flashback. Vapors in confined areas may explode when exposed to fire. Containers may explode in fire. Storage containers and parts of containers may rocket great distances, in many directions.

Heating will cause rise in pressure with risk of bursting.

The vapor is heavier than air and may travel along the ground; distant ignition possible.

독성 정보

Body Burden · 1건

Isopentane was found in 6 of 8 personal air samples and 4 of 12 breath samples of subjects monitored in Bayonne and Elizabeth, NJ, and Research Triangle Park, NC(1). Isopentane was detected in 16 of 18 personal air samples of workers at a high volume service station monitored in May, 1983, at a concentration ranging from 0.1-1.3 ppm, and it was detected, but not measured, in the other 2 samples(2). Personal air samples taken from workers in the petroleum industry indicated that 53 of 56 outside operators were exposed to isopentane at mean concentration 4.851 mg/cu m, 49 of 49 transport drivers were exposed at a mean concentration of 9.979 mg/cu m and 48 of 49 service attendants were exposed at a mean concentration of 13.426 mg/cu m(3).

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 Effects · 1건

Pentane is a central nervous system depressant and can cause loss of consciousness and coma at high doses. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Cardiovascular effects may include ventricular dysrhythmias and sudden death. (T29, A600)

Ecotoxicity ValuesLC50; Species: Oncorhynchus mykiss (rainbow trout); Concentration: 3.1 mg/L for 96 hr; Conditions: not specified
Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 60(SRC), determined from a structure estimation method(2), indicates that isopentane is expected to have high mobility in soil(SRC). Volatilization of isopentane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.4 atm-cu m/mole(SRC) derived from its vapor pressure, 689 mm Hg(3), and water solubility, 48 mg/L(4). Isopentane is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3). Isopentane reached 71.43% biodegradation in 28 days in the Manometric Respirometry test(5), suggesting that biodegradation is an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 60(SRC), determined from a structure estimation method(2), indicates that isopentane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.4 atm-cu m/mole(SRC) derived from its vapor pressure, 689 mm Hg(4), and water solubility, 48 mg/L(5). Using this Henry's Law constant and an estimation method(6), volatilization half-lives for a model river and model lake are 2.5 hours and 3.4 days, respectively(SRC). According to a classification scheme(7), an estimated BCF of 30(SRC), from an estimated log Kow of 2.72(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Isopentane reached 71.43% biodegradation in 28 days in the Manometric Respirometry test(8), suggesting that biodegradation is an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isopentane, which has a vapor pressure of 689 mm Hg at 25 °C(2)is expected to exist solely as a gas in the ambient atmosphere. Gas-phase isopentane 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 4.1 days(SRC), calculated from its rate constant of 3.9X10-12 cu cm/molecule-sec at 25 °C(3). Isopentane does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey ValuesIsopentane was identified as a volatile component of fried bacon(1).

규제 정보

Atmospheric Standards · 1건

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Isopentane is produced, as an intermediate or a final product, by process units covered under this subpart.

DHS Chemicals of Interest (COI) · 4건

Isopentane

1

10000

Flammable chemical that can be released at a facility.

안전 데이터

ridadr
1265
포장분류
I
위험 등급
3

화학 및 산업

약리 정보

Metabolism/Metabolites · 3건

Isopentane is metabolized by hydroxylation to 2-methyl-2-butanol as the major metabolite, and 3-methyl-2-butanol, 2-methyl-1-butanol, and 3-methyl-1-butanol as minor metabolites in rat, mouse, rabbit, and guinea pig liver microsomes.

... Male mice of ICR strain were exposed to about 5% n-pentane for one hour while the oxygen in the environmental air was maintained at about 20%. Then their blood and liver tissue were collected and analyzed by means of GC and GC-MS. The metabolites thus obtained were 2-pentanol, 3-pentanol and 2-pentanone. The same procedure was repeated with isopentane; 3-methyl-2-butanol, 2-methyl-2-butanol and 3-methyl-2-butanone were detected as the resultant metabolites. In the presence of the NADPH-generating system liver microsomes were made to react to the substrate of saturated n-pentane or isopentane aqueous solution at 37 degrees C for one hour. As a result, the same metabolites were produced as obtained in the exposure experiment. It was therefore suggested that n-pentane and isopentane were metabolized chiefly by liver microsomes.

Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure. Once in the body it distributes to the tissues and blood, with the highest concentration in the adipose tissue. Pentane is metabolized by the cytochrome P-450 system. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. These intermediates are further metabolized to glucuronic acid conjugates or oxidized to ketone products, which are excreted in the urine and expired air. (A600)

Absorption, Distribution and ExcretionMale rats exposed to 10 ppm isopentane for 10 min for 5 consecutive days showed an uptake of 1.6 +/ - 0.2 nmol/kg/min/ppm.

용도 및 제조

Uses · 6건

CIR ingredient: Isopentane

Used as a chemical intermediate, a blowing agent for polystyrene, a gasoline additive, and an anesthetic; [HSDB]

Solvent, manufacture of chlorinated derivatives, blowing agent for polystyrene.

... Uused as gasoline blending feedstock for high-octane gasoline, especially in the winter months.

CHEM INT FOR AMYL CHLORIDE; FOR AMYL ALCOHOLS; PRINCIPALLY AS ANTIKNOCK GASOLINE ADDITIVE

Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)

U.S. Production · 6건

2023: 4,000,000,000 - <5,500,000,000 lb

This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

(1972) 7.2X10+11 GRAMS

(1975) 3.75X10+11 GRAMS

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#1728]

Non-confidential 2016 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: Isopentane:

Consumer UsesIntermediate
Industry UsesIntermediate
Methods of Manufacturing · 3건

... Isopentane can be isolated from the liquid components of natural gas or from light gasoline (naphtha), either by molecular sieve separation or by superfractionation

Fractional distillation from petroleum, purified by rectification.

... Isopentane /is/ ... produced primarily by fractional distillation of natural-gas liquids and crude oil. ... Also produced from the catalytic cracking of naphtha. The pentane or C5 fractions obtained from these sources can be separated by careful fractional distillation or passage through a molecular sieve unit to yield ... isopentane.

Formulations/PreparationsGrade: Research (99.99%), pure (99%), technical (95%), commercial.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

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