3-tert-ブチルトルエン

3-tert-Butyltoluene

HCID 33711CAS 1075-38-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(C(C)(C)C)c1
InChIKey: JTIAYWZZZOZUTK-UHFFFAOYSA-N
分子式: C11H16
平均分子量: 148.24 g/mol
単同位体質量: 148.12520051

名称と識別子

優先名称: 3-tert-Butyltoluene
IUPAC: 1-tert-butyl-3-methylbenzene
現地名: 3-tert-ブチルトルエン
英語名: 3-TERT-BUTYLTOLUENE
分子式: C11H16
分子量: 148.24

名称と別名

3-tert-ButyltolueneRefChem:505413677-961-31075-38-31-tert-Butyl-3-methylbenzene1-(tert-Butyl)-3-methylbenzeneToluene, m-tert-butyl-MFCD00059210Benzene, 1-(1,1-dimethylethyl)-3-methyl-m-tert-Butyltoluene1-Methyl-3-tert-butylbenzenebutyltoluol

名称をさらに表示

3-tert-ブチルトルエン1-tert-ブチル-3-メチルベンゼン1-メチル-3-(1,1-ジメチルエチル)ベンゼンm-tert-ブチルトルエンm-t-butyltoluenetoluene,m-tert-butyl-3-tert-Butyltoluene >1-METHYL-3-t-BUTYLBENZENE

NSC237003-(tert-Butyl)tolueneSCHEMBL348758SCHEMBL349313SCHEMBL887637SCHEMBL9333751-methyl-3-tert-butyl-benzene1-tert-butyl-3-methyl-benzene

データベース識別子

CAS: 1075-38-3
PubChem CID: 33711
DTXSID: DTXSID10148068
EC Number: 677-961-3
Nikkaji: J54.459K

物性

構造計算による物性

XLogP: 4.5
極性表面積: 0 Å²
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: 1
重原子数: 11
形式電荷: 0
複雑度: 118

実験および物理化学的性質

Kovats Retention Index · 3 件

1072；1067；1068；1072；1067.5；1067

1053.6；1056.1；1051.12；1062.3；1083；1052

1322；1330；1332；1343；1353；1361；1296

物理化学的性質

融点: -41 °C · -41 °C
沸点: 189 °C · 189 °C
比重(密度): 0.87 · 0.87
屈折率: 1.494 · 1.4940-1.4960
外見: clear liquid
色: Colorless to Almost colorless
Henry's Law Constant: 8.2 · 8.2×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
CAS データベース: 1075 · 1075-38-3

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (20%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (80%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.