基本情報
- CAS
118-60-5- 標準SMILES
CCCCC(CC)COC(=O)c1ccccc1O- InChIKey
FMRHJJZUHUTGKE-UHFFFAOYSA-N- 分子式
- C15H22O3
- 平均分子量
- 250.33 g/mol
- 単同位体質量
- 250.15689456
名称と識別子
- 優先名称
- 2-Ethylhexyl salicylate
- IUPAC
- 2-ethylhexyl 2-hydroxybenzoate
- 現地名
- サリチル酸2-エチルヘキシル
- 英語名
- 2-Ethylhexyl salicylate
- 分子式
- C15H22O3
- 分子量
- 250.33
名称と別名
名称をさらに表示
データベース識別子
- CAS
118-60-5- PubChem CID
- 8364
- DTXSID
DTXSID7040734- ChEMBL
CHEMBL1329203- ChEBI
CHEBI:88639- UNII
- 4X49Y0596W
- EC Number
- 204-263-4
- Nikkaji
- J82.395C
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 8
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 240
実験および物理化学的性質
Kovats Retention Index
1769
1816.7;1805;1814;1807
Collision Cross Section
151.39 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];154.54 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];158.92 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];161.26 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 沸点
- 189 · 189-190 °C/21 mmHg (lit.)
- 比重(密度)
- 1.014 g/mL · 1.014 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.018 Pa · 0.018Pa at 20℃
- 屈折率
- 20 · n20/D 1.502(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Refrigerator
- 溶解性
- クロロホルム(微量)、酢酸エチル(微量)
- 外見
- Liquid
- 酸解離定数(Pka)
- 8.13 · 8.13±0.30(Predicted)
- 色
- 無色の液体。
- 臭い (Odor)
- 100 %で。マイルドオーキッドスイートバルサム · 100.00%で。マイルドオーキッドスイートバルサム
- においのタイプ
- 花柄
- 由来生物
- synthetic
- 水溶解度
- 74.4 μg/L · 74.4μg/L at 20℃
- Merck
- 14 · 14,6770
- BRN
- 2730664 · 2730664
- 主な用途
- 洗浄剤化粧品環境フレーバーそして香料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
- 1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
- InChIKey
- FMRHJJZUHUTGKE-UHFFFAOYSA-N
- SMILES
- CCCCC(CC)COC(=O)c1ccccc1O
- LogP
- 5.94 at · 5.94 at 25℃
- CAS データベース
- 118 · 118-60-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Salicylic acid, 2-ethylhexyl ester(118-60-5)
- EPAの化学物質情報
- 2 · 2-Ethylhexyl salicylate (118-60-5)
化学的性質
化学的特性liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (14 of 1669) of reports.
Warning
H315 (84.7%): Causes skin irritation [Warning Skin corrosion/irritation];H410 (14.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1669 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 14 of 1669 reports by companies.;There are 8 notifications provided by 1655 of 1669 reports by companies with hazard statement code(s).;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.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester
Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 2-ethylhexyl 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)
Status: Active Update: 18-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14203
Ethyl hexyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
毒性情報
Toxicity Summary
The Panel concluded that the following ingredients are safe in cosmetics in the present practices of use and concentration described in the safety assessment, when formulated to be non-irritating and non-sensitizing, which may be based on a quantitative risk assessment (QRA)...Ethylhexyl Salicylate...
Safe for use in cosmetics, with qualifications
法規制情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester
Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 2-ethylhexyl 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)
Status: Active Update: 18-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14203
Ethyl hexyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- -
- tsca
- TSCA listed
- rtecs
- VO3150000
- 毒性
- LD50 intraperitoneal in mouse: 200mg/kg
- hs_code
- 2918230000
- risk_code
- 36/37/38
- 化審法
- (3)-1585
- 消防法
- 危-4-3-III
- safety_code
- 26-36/37/39
- Hazard Classifications
- Aquatic Chronic 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Absorption, Distribution and Excretion
Intended for local use only, no systemic absorption.
Intended for local use only, no systemic absorption.
Intended for local use only, no systemic absorption.
Intended for local use only, no systemic absorption.
用途と製造
Use Classification
Fragrance Ingredients
Cosmetics -> Uv absorber; Uv filter
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用2-ethylhexyl salicylate is also known as ethylhexyl salicylate and octyl salicylate. It is a uVB absorber.
一般的な説明2-Ethylhexyl salicylate(EHS) is an organic ultraviolet(UV) absorber that can be used as a photostable ingredient in cosmetic formulations. It shows an absorption spectra in the range of 280-320 nm in the UV region.
調製方法
製造方法From 2-ethylhexanol and salicylic acid by azeotropic-type esterification (Arctander, 1969).
サプライヤー100 社
補足説明
定義本品は、サリチル酸(*)と2-エチルヘキシルアルコールのエステルであり、次の化学式で表される。参照表示名称:サリチル酸
関連反応
化合物ノート
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