基本情報
- CAS
118-56-9- 標準SMILES
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1- InChIKey
WSSJONWNBBTCMG-UHFFFAOYSA-N- 分子式
- C16H22O3
- 平均分子量
- 262.34 g/mol
- 単同位体質量
- 262.15689456
概要
3,3,5-trimethylcyclohexylsalicylate appears as viscous or light yellow to slightly tan liquid or oil. (NTP, 1992)
名称と識別子
- 優先名称
- Homosalate
- IUPAC
- (3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
- 現地名
- ホモサラート
- 英語名
- Homosalate
- 分子式
- C16H22O3
- 分子量
- 262.34
名称と別名
Homosalate118-56-9Homomenthyl salicylateHeliophan3,3,5-Trimethylcyclohexyl 2-hydroxybenzoateHomosalato(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoateHomosalatumBenzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl esterSalicylic Acid 3,3,5-Trimethylcyclohexyl EsterNSC-164918V06SV4M95S
名称をさらに表示
サリチル酸3,3,5-トリメチルシクロヘキシル (cis-, trans-混合物)2-ヒドロキシ安息香酸3,3,5-トリメチルシクロヘキシルケメスターフィルトロゾルAサリチル酸ホモメンチルヘリオファンホモサラートサリチル酸3,3,5-トリメチルシクロヘキシルユーソレックスHMSユニダームホムサルヘリオパンHMSヘリオパンケメスターHMSホモサレートネオヘリオパンエウソレックスHMSネオヘリオパンHMSホモメンチルサリシラート3,3,5-トリメチルシクロヘキシル 2-ヒドロキシベンゾアートオイソレックスHMSHMSHeliopanHomosalat3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATEBenzoicacid,2-hydroxy-,3,3,5-trimethylcyclohexylester
物性
構造計算による物性
- XLogP
- 5
- 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
- 3
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 324
実験および物理化学的性質
Chemical ClassesUV filter
CosmeticsSkin conditioning; Uv absorber; Uv filter
FragrancesFragrance Ingredient (Homomenthyl salicylate) -> IFRA transparency List
Density1.045 at 77 °F (NTP, 1992) - Denser than water; will sink
SolubilityInsoluble (<1 mg/ml at 79 °F) (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point322 to 329 °F at 760 mmHg (NTP, 1992)
Physical Description3,3,5-trimethylcyclohexylsalicylate appears as viscous or light yellow to slightly tan liquid or oil. (NTP, 1992)
Collision Cross Section156.63 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
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
This chemical does not meet GHS hazard criteria for 67% (152 of 227) of all reports.
Warning
H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 227 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester
Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl 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)
REACH registered substance: Homosalate (EC: 204-260-8)
Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An ester and a phenol. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
化学と産業
薬理情報
Protein BindingFor local use only, no systemic absorption.
PharmacodynamicsActs as UV filters.
Mechanism of ActionHomosalate has the ability to convert incident ultraviolet radiation into less damaging infrared radiation (heat).
Biological Half-LifeFor local use only, no systemic absorption.
Metabolism/MetabolitesFor local use only, no systemic absorption.
MeSH Pharmacological ClassificationChemical or physical agents that protect the skin from sunburn and erythema by absorbing or blocking ultraviolet radiation.
Absorption, Distribution and Excretion
For local use only, no systemic absorption.
For local use only, no systemic absorption.
For local use only, no systemic absorption.
For local use only, no systemic absorption.
用途と製造
U.S. Production2023: 234,569 lb
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 52 consumer products that contain Homosalate in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Skin conditioning; Uv absorber; Uv filter
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