4-tert-ブチル安息香酸
4-tert-Butylbenzoic acid
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基本情報
- CAS
98-73-7- 標準SMILES
CC(C)(C)c1ccc(C(=O)O)cc1- InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N- 分子式
- C11H14O2
- 平均分子量
- 178.23 g/mol
- 単同位体質量
- 178.09937969
概要
4-t-Butylbenzoic acid is an alkylbenzene.
名称と識別子
- 優先名称
- 4-tert-Butylbenzoic acid
- IUPAC
- 4-tert-butylbenzoic acid
- 現地名
- 4-tert-ブチル安息香酸
- 英語名
- 4-tert-Butylbenzoic acid
- 分子式
- C11H14O2
- 分子量
- 178.23
名称と別名
4-tert-Butylbenzoic acid98-73-7P-TERT-BUTYLBENZOIC ACIDTBBABenzoic acid, 4-(1,1-dimethylethyl)-4-t-butylbenzoic acidBenzoic acid, p-tert-butyl-Benzoic acid, 4-tert-butyl-DTXSID004070343Z7T3VN0RNSC-4802DTXCID8020703
名称をさらに表示
4-tert-ブチル安息香酸p-tert-ブチル安息香酸4-(1,1-ジメチルエチル)安息香酸4-(tert-ブチル)安息香酸p-(tert-ブチル)安息香酸p-t-ブチル安息香酸pt-ブチル安息香酸ｐｔブチル安息香酸P‐TERT‐ブチル安息香酸PTBBA4-tbbaC11H14O2p-tert-bbabutylbenzoicacidAKOS BBS-00003714p-tert-butylbenzoicRARECHEM AL BO 06934-tert-Butylbenzoic
RefChem:100513202-696-34-(tert-butyl)benzoic acid4-tert-Butyl-benzoic acidp-t-Butylbenzoic acidNSC 48024-(1,1-dimethylethyl)benzoic acidMFCD00002563
データベース識別子
- CAS
98-73-7- PubChem CID
- 7403
- DTXSID
DTXSID0040703- ChEMBL
CHEMBL93746- ChEBI
CHEBI:34443- UNII
- 43Z7T3VN0R
- EC Number
- 202-696-3
- Nikkaji
- J35.624G
物性
構造計算による物性補完中
- XLogP
- 3.9
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 183
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
PesticidesBiocide
LogP3.59
Density1.142 @ 20°C
Color/FormNEEDLES FROM DILUTE ALCOHOL
SolubilityINSOL IN WATER; VERY SOL IN ALCOHOL & BENZENE
Flash Point158 °C
Melting Point164.5-165.5 °C
Vapor Pressure0.000636 [mmHg]
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical Description
Dry Powder; Liquid
Colorless or white solid; [CHEMINFO] Beige chips or powder; [MSDSonline]
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
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 1% (6 of 575) of reports.
Danger
H302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 4-(1,1-dimethylethyl)-
Hazard Traits - Reproductive Toxicity
Benzoic acid, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)- 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: 20-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12153
4-t-Butylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-(1,1-dimethylethyl)-: Environment tier I assessment
Hazards Summary
The TLV is based on testicular damage seen in acute and subacute animal studies. [ACGIH] A mild skin irritant; [HSDB] Toxic to the liver, kidneys, and peripheral nervous system in animals exposed to doses as low as 106 mg/m3 of dust over 7-11 days; [CHEMINFO] An irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions, spastic paralysis with or without sensory change, and renal tubular damage; [MSDSonline] Danger of skin absorption; [MAK]
Hazard Classes and Categories
Acute Tox. 4 (87.7%)
Acute toxicity - category 4
化学と産業
薬理情報
Absorption, Distribution and Excretion...NOT ABSORBED THROUGH SKIN /FROM TABLE/
用途と製造
Uses
Used to modify alkyd resins, to regulate polymerization of polyesters, and to inhibit corrosion; Used as an additive in cutting oils; [CHEMINFO]
Metal Machining [Category: Heat or Machine]
U.S. Production2023: 850,000 - <1,000,000 lb
Consumer UsesDispersing agent
Industry UsesCorrosion inhibitor
Household ProductsCosmetics product ingredient: 4-tert-butylbenzoic acid
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzoic acid, 4-(1,1-dimethylethyl)-: ACTIVE
応用分野
用途有機合成原料。
用途EUではポリ塩化ビニルの熱安定剤
説明4-tert-Butylbenzoic acid is obtained by the liquid-phase air oxidation of 4-tert-butyltoluene (prepared from toluene and isobutylene). It is a modifier for alkyd resins and a polymerization regulator for polyesters. It is also used as an additive in cutting oils and as a corrosion inhibitor. It is hydrogenated to afford the fragrance 4- tert-butylbenzaldehyde.
使用4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.
一般的な説明4-tert-Butylbenzoic acid was determined in water samples by means of liquid chromatography-electrospray ionisation mass spectrometry (LC-ESI-MS).
関連反応
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