4-tert-ブチル安息香酸

4-tert-Butylbenzoic acid

HCID 7403CAS 98-73-7
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基本情報

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

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

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

物理化学的性質

融点
162 · 162-165 °C(lit.)
沸点
280 °C · 280°C
比重(密度)
1.045 g/cm3 · 1.045 g/cm3 (30°C)
蒸気圧
0.01 hPa · <0.01 hPa (20 °C)
屈折率
1.5201 · 1.5201 (estimate)
闪点
180 °C · 180 °C

化学的性質

化学的特性white to slightly yellow flakes

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 5 件

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 · 1 件

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 · 6 件

Acute Tox. 4 (87.7%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 4

Acute toxicity (Oral) - Category 4

Acute toxicity (Oral) - Category 4

Repr. 1B

安全と保護具

Exposure Control and Personal Protection2.0 [mg/m3], inhalable fraction[German Research Foundation (DFG)]
Threshold Limit Values (TLV)0.1 [mg/m3], inhalable fraction and vapor
Protective Action Criteria (PAC) · 3 件

4.0 [mg/m3]

14 [mg/m3]

84 [mg/m3]

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity ExcerptsACUTE EFFECTS ON SKIN: MILD IRRITANT /FROM TABLE/
Non-Human Toxicity ExcerptsP-TERT-BUTYLBENZOIC ACID INHIBITED FATTY ACID FORMATION AND GLUCOSE FORMATION IN ISOLATED RAT HEPATOCYTES. IT DECR HEPATOCYTE COENZYME A, ACETYL COENZYME A & CITRATE CONCN.
Probable Routes of Human ExposureOCCUPATIONAL EXPOSURE TO P-TERT-BUTYLBENZOIC ACID, HAD NO APPARENT CLIN OR EPIDEMIOL EFFECT ON TESTICULAR FUNCTION OF 90 WORKERS EXPOSED TO VARYING LEVELS. NO ADVERSE EFFECTS WERE SEEN IN HEPATIC, RENAL FUNCTION OR HEMATOPOIESIS.
Toxicity DataLC50 (rat) > 1,900 mg/m3/4h

安全データ

wgk
3
tsca
TSCA listed
rtecs
DG4708000
ridadr
UN 2811 6.1/PG 3
毒性
LD50 orally in Rabbit: 473 - 735 mg/kg
hs_code
29163900

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 · 2 件

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 · 2 件

All Other Basic Organic Chemical Manufacturing

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

応用分野 · 5 件

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).

上流・下流製品情報

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