기본 정보
- CAS
8045-71-4- 표준 SMILES
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1- InChIKey
WSSJONWNBBTCMG-UHFFFAOYSA-N- 분자식
- C16H22O3
- 평균 분자량
- 262.34 g/mol
개요
3,3,5-trimethylcyclohexylsalicylate appears as viscous or light yellow to slightly tan liquid or oil. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Homosalate
- IUPAC
- (3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
- 현지명
- (3,3,5-트리메틸시클로헥실)2-히드록시벤조에이트
- 영어명
- (3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
- 분자식
- C16H22O3
- 분자량
- 0
이름 및 동의어
Homosalate118-56-9Homomenthyl salicylateHeliophan3,3,5-Trimethylcyclohexyl 2-hydroxybenzoateHomosalatoHomosalatum(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoateBenzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl esterSalicylic Acid 3,3,5-Trimethylcyclohexyl EsterNSC-164918V06SV4M95S
이름 더 보기
(3,3,5-트리메틸시클로헥실)2-히드록시벤조에이트Ccris 4885Caswell no. 482bEinecs 204-260-8Epa pesticide chemical code 076603
Sunscreen SKINCAREBULUBIU ADVANCEDRefChem:55307dAlba Vegan Fresh Sun StickdAlba Vegan Essence SunscreenIlluminating Daily MoisturizerdAlba Vegan Tone-Up SunscreenSun Protection Facial SPF 50
데이터베이스 식별자
- CAS
8045-71-4- ChEMBL
CHEMBL1377575- ChEBI
CHEBI:91642- UNII
- V06SV4M95S
- EC Number
- 204-260-8
- Nikkaji
- J5.301E
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 324
실험 및 물리화학적 성질
Chemical ClassesUV filter
CosmeticsUv absorber; Uv filter; Skin conditioning
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]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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)
Status: Active Update: 26-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13246
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.
Air and Water ReactionsThis compound will hydrolyze under basic conditions. (NTP, 1992). Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (16.7%)
안전 및 보호
Fire FightingFires involving this materical can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
화학 및 산업
약리 정보
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.
용도 및 제조
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 -> Uv absorber; Uv filter; Skin conditioning
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester: ACTIVE
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