基本情報
- CAS
302776-68-7- 標準SMILES
CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O- InChIKey
FDATWRLUYRHCJE-UHFFFAOYSA-N- 分子式
- C24H31NO4
- 平均分子量
- 397.5 g/mol
- 単同位体質量
- 397.22530847
概要
Diethylamino hydroxybenzoyl hexyl benzoate is a member of benzophenones.
名称と識別子
- 優先名称
- Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate
- IUPAC
- hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
- 現地名
- ジエチルアミノヒドロキシベンゾイル安息香酸ヘキシル
- 英語名
- Diethylamino hydroxybenzoyl hexyl benzoate
- 分子式
- C24H31NO4
- 分子量
- 397.51
名称と別名
302776-68-7Diethylamino hydroxybenzoyl hexyl benzoateHexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoateHexyl 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoateBenzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl esterANQ870JD20DTXSID60184370Benzoic acid, 2-(4-(diethylamino)-2-hydroxybenzoyl)-, hexyl esterRefChem:133468DTXCID70106861443-860-6608-453-1
名称をさらに表示
ジエチルアミノヒドロキシベンゾイル安息香酸ヘキシル2-[4-(ジエチルアミノ)-2-ヒドロキシベンゾイル]安息香酸ヘキシル2-[2-ヒドロキシ-4-(ジエチルアミノ)ベンゾイル]安息香酸ヘキシル2-(2-ヒドロキシ-4-(ジエチルアミノ)ベンゾイル)安息香酸ヘキシルヘキシル 2-[4-(ジエチルアミノ)-2-ヒドロキシベンゾイル]ベンゾアート2-ヒドロキシ-4-(ジエチルアミノ)-2′-(ヘキシルオキシカルボニル)ベンゾフェノンDHHBUVA PLUSBenzocaine Impurity 1Diethylamino Hydroxybenzoyl Hexyl BenzoatHexyl 2-(3-(diethylaMino)-2-hydroxybenzoyl)benzoateBENZOICACID,2-(4-DIETHYLAMINO)-2-HYDROXYBENZOYL)-,HEXYLESTERHexyl 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoate (This product is only available in Japan.)
物性
構造計算による物性
- XLogP
- 6.5
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 12
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 505
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Solubility< 0.01 mg/L
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point54, Decomposes at 314
物理化学的性質
- 沸点
- 524.8 · 524.8±40.0 °C(Predicted)
- 比重(密度)
- 1.112 · 1.112±0.06 g/cm3(Predicted)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- アセトニトリル（微量）、クロロホルム（微量）、DMSO（微量）、酢酸エチル（
- 酸解離定数(Pka)
- 7.57 · 7.57±0.35(Predicted)
- 外見
- Solid
- 色
- 白色～黄色 ねばねば油～
- 水溶解度
- 16 μg/L · 16μg/L at 20℃
- 主な用途
- 洗浄剤化粧品環境食品および飲料パーソナルケア
- 化粧品成分の機能
- 光安定剤紫外線吸収剤UVフィルター
- InChI
- InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 66% (202 of 306) of all reports.
H413 (34%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 306 reports by companies from 5 notifications to the ECHA C&L Inventory.
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester
Status: Active Update: 04-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/29413
Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Aquatic Chronic 4 (34%)
Aquatic Chronic 4 (100%)
Hazardous to the aquatic environment (chronic) - category 4
安全データ
- wgk
- 1
- risk_code
- 53
- safety_code
- 61
- Hazard Classifications
- Aquatic Chronic 4
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Protein BindingNo pharmacokinetic data.
Pharmacodynamics
Diethylamino hydroxybenzoyl hexyl benzoate is an organic UV filter that attenuates the exposure of UV radiation on human skin. _In vitro_, topical application of diethylamino hydroxybenzoyl hexyl benzoate exerted an anti-inflammatory effect on inflammation-evoked mouse ears by inhibiting oedema formation.
Mechanism of ActionDiethylamino hydroxybenzoyl hexyl benzoate absorbs in the UV-A range with the peak at 354 nm.
Biological Half-LifeNo pharmacokinetic data.
Metabolism/Metabolites
In steady-state and transient photolysis experiments _in vitro_, diethylamino hydroxybenzoyl hexyl benzoate may be oxidized by H2O2/UV to form degradation products. Like other UV filters, diethylamino hydroxybenzoyl hexyl benzoate may be subject to photodegradation upon absorption of UV radiation, which results in the compound passing from a ground state to either a singlet or triplet excited state.
Absorption, Distribution and Excretion
Based on the findings of a rat study assessing dermal or percutaneous absorption, only a minor amount of diethylamino hydroxybenzoyl hexyl benzoate will undergo percutaneous absorption and most of the compounds will remain in the upper layers of the stratum corneum. In rat and porcine skin, the percutaneous absorption was 0.10 ± 0.12 μg/cm^2 or 0.04 ± 0.05%.
No pharmacokinetic data.
No pharmacokinetic data.
No pharmacokinetic data.
用途と製造
Household ProductsInformation on 1 consumer products that contain Hexyl 2-(1-(diethylaminohydroxyphenyl)methanoyl)benzoate in the following categories is provided:
応用分野
関連反応
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