基本情報
- CAS
108-08-7- 標準SMILES
CC(C)CC(C)C- InChIKey
BZHMBWZPUJHVEE-UHFFFAOYSA-N- 分子式
- C7H16
- 平均分子量
- 100.2 g/mol
- 単同位体質量
- 100.12520051
概要
2,4-Dimethylpentane is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)
名称と識別子
- 優先名称
- 2,4-Dimethylpentane
- IUPAC
- 2,4-dimethylpentane
- 現地名
- 2,4-ジメチルペンタン
- 英語名
- 2,4-Dimethylpentane
- 分子式
- C7H16
- 分子量
- 100.2
名称と別名
2,4-DIMETHYLPENTANE108-08-7Pentane, 2,4-dimethyl-2,4-dimethyl-pentane4JT8Q9QOHINSC-61989DTXSID2059358RefChem:82544DTXCID0033099203-548-0DiisopropylmethaneMFCD00008945
名称をさらに表示
2,4-ジメチルペンタンジイソプロピルメタン2,4-ジメチルペンタン, 98+%DimethylpentaneHeptan und Isomere2,4-dimethyl-pentan2,4-Dimethylpentane >2,4-DIMETHYLPENTANE 99+%2,4-Dimethylpentane, 98+%C12728400 2,4-Dimethylpentane
pentane,2,4-dimethyl-UNII-4JT8Q9QOHINSC61989EINECS 203-548-0NSC 61989SCHEMBL38321SCHEMBL38322SCHEMBL40590
データベース識別子
- CAS
108-08-7- PubChem CID
- 7907
- DTXSID
DTXSID2059358- UNII
- 4JT8Q9QOHI
- EC Number
- 203-548-0
- Nikkaji
- J43.409D
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 29.3
実験および物理化学的性質
Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure79.4 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 123 °C · −123 °C(lit.)
- 沸点
- 80 °C · 80 °C(lit.)
- 比重(密度)
- 0.673 g/mL · 0.673 g/mL at 25 °C(lit.)
- 蒸気密度
- 3.48 · 3.48 (vs air)
- 蒸気圧
- 3.29 psi · 3.29 psi ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.381(lit.)
- 闪点
- 10 °F · 10 °F
- 溶解性
- アセトン、ベンゼン、クロロホルム、アルコール、エーテルに可溶。
- 酸解離定数(Pka)
- 14 · >14 (Schwarzenbach et al., 1993)
- 外見
- liquid
- 色
- Colorless to Almost colorless
- 臭気閾値(Odor Threshold)
- 0.94 ppm · 0.94ppm
- 爆発限界(explosive limit)
- 7 % · ~7%
- 水溶解度
- 4.41 mg/L · 4.41mg/L(25℃)
- 比熱容量
- 2.24 J/ · Cp(liquid): 2.24 J/(g·K), at 25℃
- BRN
- 1696855 · 1696855
- Henry's Law Constant
- 2.94 · 2.94(atmm3/mol) at 25 °C (Mackay and Shiu, 1981)
- Dielectric constant
- 1.9 · 1.9(-7℃)
- InChI
- 1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3
- InChIKey
- BZHMBWZPUJHVEE-UHFFFAOYSA-N
- SMILES
- CC(C)CC(C)C
- CAS データベース
- 108 · 108-08-7(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,4-Dimethylpentane (108-08-7)
化学的性質
化学的特性Colorless liquid with an odor resembling heptane. An odor threshold concentration of 940 ppbv was reported by Nagata and Takeuchi (1990).
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Pentane, 2,4-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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.)
Hazards Summary
Similar compounds demonstrate a low order of acute oral, dermal, and inhalation toxicity in experimental animals; adverse neurological effects and histopathological liver changes in repeated-dose inhalation studies; limited evidence of teratogenicity and adverse effects to male reproductive system; no strong evidence of mutagenicity; [EPA ChAMP: Hazard Characterization] A skin irritant; Has a narcotic effect; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See n-Heptane.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flammable agents - 3rd degree
Flam. Liq. 2
安全と保護具
Exposure Control and Personal Protection500.0 [ppm]
Threshold Limit Values (TLV)
400.0 [ppm]
500.0 [ppm]
毒性情報
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)
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)
Signs and Symptoms
Heptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching. (T29)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901.10.5000
- risk_code
- 11-38-50/53-65-67
- 化審法
- (2)-7
- 消防法
- 危-4-1-II
- hazard_code
- F,Xn,N
- safety_code
- 9-16-29-33-60-61-62
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
用途と製造
Uses
A minor constituent of commercial hexane mixtures; [ExPub: EPA - PPRTV] Comprises approximately 35% of the C4-6 isopentene rich reaction products (IRRP) fraction stream (CAS# 108083-88-9); [EPA ChAMP: Hazard Characterization]
Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)
Household ProductsInformation on 2 consumer products that contain 2,4-Dimethylpentane in the following categories is provided:
General Manufacturing InformationPentane, 2,4-dimethyl-: ACTIVE
応用分野
使用It is not only used for synthesizing WeiNiGuan, but also used in binder and coating industry. It is used for synthesizing resin fiber. It is also used as intermediates and adhesives in oil drop coagulation thickener.
調製方法
純化方法Extract it repeatedly with conc H2SO4, wash with water, dry and distil it. Alternatively percolated it through silica gel (previously heated in nitrogen to 350o). Purify it by azeotropic distillation with EtOH, followed by washing out the EtOH with water, drying and distilling. [Beilstein 1 IV 406.]
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