Methyl p-tert-butylbenzoate (HCID 97433)

名称と識別子

優先名称: Methyl p-tert-butylbenzoate
IUPAC: methyl 4-tert-butylbenzoate
現地名: 4-tert-ブチル安息香酸メチル
英語名: Methyl 4-tert-butylbenzoate
分子式: C12H16O2
分子量: 192.25

名称と別名

Methyl 4-tert-butylbenzoate26537-19-9Methyl p-tert-butylbenzoateBenzoic acid, 4-(1,1-dimethylethyl)-, methyl esterMETHYL 4-T-BUTYLBENZOATE8VK4O27JMTBenzoic acid, p-tert-butyl-, methyl esterEINECS 247-768-5NSC-122690AI3-21414DTXSID10885360EC 247-768-5

名称をさらに表示

4-tert-ブチル安息香酸メチルメチル=4-tert-ブチルベンゾアート4-(1,1-ジメチルエチル)安息香酸メチルメチル＝４ｔｅｒｔブチルベンゾアト4‐TERT‐ブチル安息香酸メチル4-TERT-ブチル安息香酸メチル, 98+%4-T-ブチル安息香酸メチルp-(tert-ブチル)安息香酸メチルメチル 4-tert-ブチルベンゾアートRARECHEM AL BF 0269TIMTEC-BB SBB000305Methyl 4-tert-butylbenzoatbutylbenzoicacidmethylesterMethyl 4-Tert-ButhylbenzoateMethyl4-tert-Butylbenzoate>4-tert-Butylbenzoic acid methyl

NSC 122690P-TERT-BUTYLBENZOIC ACID METHYL ESTERMETHYL 4-(1,1-DIMETHYLETHYL)BENZOATE4-(1,1-DIMETHYLETHYL)BENZOIC ACID METHYL ESTERRefChem:818011DTXCID001024744METHYL 4-T-BUTYLBENZOATE [INCI]Benzoic acid, 4(1,1dimethylethyl), methyl ester

データベース識別子

CAS: 26537-19-9
PubChem CID: 97433
DTXSID: DTXSID10885360
UNII: 8VK4O27JMT
EC Number: 247-768-5
Nikkaji: J47.347B

物性

構造計算による物性

XLogP: 4
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 195

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Physical Description · 2 件

Liquid

Clear colorless liquid; [Acros Organics MSDS]

物理化学的性質

沸点: 122 · 122-124 °C9 mm Hg(lit.)
比重(密度): 0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
蒸気圧: 1.36 hPa · 1.36hPa at 20℃
屈折率: 20 · n20/D 1.51(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
比重: 0.995 · 0.995
色: 無色透明～黄色
水溶解度: 35 mg/L · 35mg/L at 20℃
化粧品成分の機能: 香料香料香料
InChI: 1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
InChIKey: UPIJOAFHOIWPLT-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)C(C)(C)C
LogP: 4.3 at · 4.3 at 25℃
CAS データベース: 26537 · 26537-19-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Tert-butylbenzoic acid methyl ester(26537-19-9)
EPAの化学物質情報: 4 · Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester (26537-19-9)

化学的性質

化学的特性CLEAR COLOURLESS TO YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (97%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

REACH registered substance: Methyl 4-tert-butylbenzoate (EC: 247-768-5)

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Benzoic acid.

Hazard Classes and CategoriesAcute Tox. 4 (99.3%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
化審法: (3)-4345
消防法: 危-4-3-III
safety_code: 24/25
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2021: 4,409 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

Miscellaneous Manufacturing

Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 4-tert-butylbenzoate was used in the synthesis of tris(4-tert-butylphenyl)methyl chloride.

一般的な説明Methyl 4-tert-butylbenzoate undergoes Claisen condensation reaction with 4-methoxyacetophenone to give avobenzone, an ingredient of sunscreen products.