化工社化工社 化学情報印刷レポート · 研究参考用
1,2,4,5-テトラメチルベンゼン
1,2,4,5-テトラメチルベンゼン · デュレン · ズレン · ジュロール · ジュレン · ズロール · 1，2，4，5テトラメチルベンゼン · DURENE
識別子と物理属性
| CAS No. | 95-93-2 |
|---|---|
| 分子式 | C10H14 |
| 平均分子量 | 134.22 g/mol |
| 単同位体質量 | 134.10955045 g/mol |
| SMILES | Cc1cc(C)c(C)cc1C |
| InChIKey | SQNZJJAZBFDUTD-UHFFFAOYSA-N |
| PubChem CID | 7269 |
| ChEMBL | CHEMBL1797134 |
| ChEBI | CHEBI:38978 |
| EC No. | 202-465-7 |
| DTXSID | DTXSID1029124 |
| 現地名 | 1,2,4,5-テトラメチルベンゼン |
化学・物理的性質
| XLogP | 4 |
|---|---|
| 極性表面積 | 0 |
| 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 | 0 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 80.6 |
| 物質分類 | Other Classes -> Aromatic Hydrocarbons |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 密度 | 0.8875 at 68 °F (NTP, 1992) - Less dense than waterwill float0.838 @ 81°C0.838 g/mL at 25 °C(lit.) |
| 引火点 | 130 °F (NFPA, 2010)74 °C165 °F |
| 沸点 | 386.2 °F at 760 mmHg (NTP, 1992)196 °C @760 [mm Hg]196-197 °C |
| 融点 | 174.6 °F (NTP, 1992)78 °C |
| Physical Description | 1,2,4,5-tetramethylbenzene appears as colorless crystals with a camphor-like odor. (NTP, 1992)Colorless solid[CAMEO] |
| 蒸気密度 | 4.6 (vs air) |
| 蒸気圧 | 160 mm Hg ( 140 °C) |
| 屈折率 | 1.5093 |
| 貯蔵条件 | Flammables area |
| 溶解度 | 0.00348g/l不溶性 |
| 外観・状態 | crystals |
| 色 | White to Almost white |
| 比重 | 0.838 |
| 臭い | 悪臭を放つ甘い |
| 比熱容量 | Cp(crystal): 1.6 J/(g·K), at 25℃ |
| Merck | 14,3468 |
| BRN | 1903393 |
| ヘンリー定数 | 2.49 at 25 °C (approximate - calculated from water solubility and vapor pressure) |
| InChI | 1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 |
| InChIKey | SQNZJJAZBFDUTD-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)c(C)cc1C |
| LogP（分配係数） | 4.000 |
| CAS データベース | 95-93-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,2,4,5-tetramethyl-(95-93-2) |
| EPAの化学物質情報 | 1,2,4,5-Tetramethylbenzene (95-93-2) |
化学的特性
white to brown semi-transparent crystals
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 8.1% (24 of 298) of reports.DangerH228 (89.6%): Flammable solid [Danger Flammable solids]P210, P240, P241, P273, P280, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 298 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzene, 1,2,4,5-tetramethyl-Benzene, 1,2,4,5-tetramethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Flammable Solid |
| 火災危険 | Excerpt from ERG Guide 133 [Flammable Solids]: |
| 健康有害性 | Excerpt from ERG Guide 133 [Flammable Solids]: |
| 反応性グループ | Hydrocarbons, Aromatic |
| Reactivity Profile | Vigorous reactions, sometimes amounting to explosions, can result from the contact between aromatic hydrocarbons, such as 1,2,4,5-TETRAMETHYLBENZENE, and strong oxidizing agents. They can react exothermically with bases and with diazo compounds. Substitution at the benzene nucleus occurs by halogenation (acid catalyst), nitration, sulfonation, and the Friedel-Crafts reaction. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Flam. Sol. 1 (89.6%) |
| 消火 | To extinguish a fire involving this chemical you may use a dry chemical, carbon dioxide, foam or halon extinguishera water spray may also be used. (NTP, 1992) |
| 応急処置 | 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. |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 133 [Flammable Solids]: |
| Protective Action Criteria (PAC) | 21 [mg/m3]230 [mg/m3]1400 [mg/m3] |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DC0500000 |
| 輸送番号（UN） | UN 1325 4.1/PG 2 |
| 毒性 | LD50 orally in Rabbit: 6700 mg/kg |
| 税関コード | 29029080 |
| 危険文句（R） | 11-53-50 |
| 化審法 | (3)-7 |
| 危険表示 | F,N |
| 安全措置（S） | 16-61 |
| 危険等級 | 4.1Aquatic Acute 1Aquatic Chronic 1Flam. Sol. 1 |
| 包装等級 | III |
| 貯蔵分類 | 4.1B - Flammable solid hazardous materials |
用途
解説
1,2,4,5-tetramethylbenzene．C10H14(134.22)．ジュレン，石炭タール中，または石油改質油中に少量含まれるが，キシレンやプソイドクメンをフリーデル-クラフツ反応によってメチル化して合成できる．ショウノウ臭のある白色の結晶．融点 80℃，沸点 191～193℃の昇華性固体。d8140.84．λmax 214，269，272，287 nm(log ε 3.99，2.79，2.75，2.82)．昇華性がある．エタノール，エーテルなどに可溶．酸化すれば条件によって種々の生成物が得られる．クロム酸または硝酸酸化では2,4,5-トリメチル安息香酸が，気相接触酸化ではピロメリト酸，またはその無水物が，過酸化物酸化ではテトラメチルベンゾキノンが生成する．森北出版「化学辞典（第2版）
使用
1,2,4,5-Tetramethylbenzene is used in method for reducing odor in room in remodeling work by removing causative substances.
一般的な説明
Colorless crystals with a camphor-like odor.
製法・合成法
純化方法
Chromatograph durene on alumina, and recrystallise it from aqueous EtOH or *benzene. Zone-refining removes duroaldehydes. Dry it under vacuum. [Yamauchi et al. J Phys Chem 89 4804 1985.] It has also been sublimed in vacuo [Johnston et al. J Am Chem Soc 109 1291 1987]. [Beilstein 5 H 431, 5 I 207, 5 II 329, 5 III 979, 5 IV 1076.]