메틸 12-히드록시스테아르산
메틸12-하이드록시스테아르산 · 메틸12-히드록시스테아르산 · METHYL 12-HYDROXYOCTADECANOATE · 12-HYDROXYSTEARIC ACID METHYL ESTER · cenwaxme · NSC 2392 · kemester1288 · UNII:P7UC7KGL82
식별자 및 물리적 특성
| CAS No. | 141-23-1 |
|---|---|
| 분자식 | C19H38O3 |
| 평균 분자량 | 314.5 g/mol |
| 단동위원소 질량 | 314.28209508 g/mol |
| SMILES | CCCCCCC(O)CCCCCCCCCCC(=O)OC |
| InChIKey | RVWOWEQKPMPWMQ-UHFFFAOYSA-N |
| PubChem CID | 8840 |
| ChEMBL | CHEMBL2139695 |
| EC No. | 205-471-8 |
| DTXSID | DTXSID8027086 |
| 현지명 | 메틸 12-히드록시스테아르산 |
화학 및 물리적 성질
| XLogP | 6.6 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 17 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 241 |
| 물질 분류 | Other Classes -> Stearates |
| 화장품 | EmollientSkin conditioning |
| pH | 4 |
| Color/Form | WHITE, WAXY SOLID IN FORM OF SHORT FLAT RODS |
| 용해도 | INSOL IN WATERLIMITED SOLUBILITY IN ORGANIC SOLVENTS클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 48 °C53.5°C |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Large CrystalsOther SolidWhite solid[Hawley] White waxy solid in the form of short flat rods[MSDSonline] |
| Collision Cross Section | 194.2 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID8027086] |
| Other Experimental Properties | SAPONIFICATION VALUE 177IODINE VALUE 5 |
| 끓는 점 | 394.16°C (rough estimate) |
| 밀도 | 1.0196 (rough estimate) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.4410 (estimate) |
| 저장 조건 | −20°C |
| pKa(산도 계수) | 15.40±0.20(Predicted) |
| 물리적 상태 | powder |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 89.94μg/L at 25℃ |
| 화장품 원료 기능 | 피부 컨디셔닝 - 보습제피부 컨디셔닝 |
| InChI | InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3 |
| InChIKey | RVWOWEQKPMPWMQ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CCCCCCCCCCC(O)CCCCCC |
| LogP(분배 계수) | 6.69 at 25℃ |
| EPA | Octadecanoic acid, 12-hydroxy-, methyl ester (141-23-1) |
화학적 성질
White, waxy solid in the form of shortflat rods.Acid value 4, saponification value177, iodine value 5. Insoluble in water; limited sol-ubility in organic solvents. Combustible.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 87.2% (41 of 47) of all reports.WarningH319 (12.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Octadecanoic acid, 12-hydroxy-, methyl esterOctadecanoic acid, 12-hydroxy-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecanoic acid, 12-hydroxy-, methyl 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: 01-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20649Octadecanoic acid, 12-hydroxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 유해성 요약 | See STEARATES. |
| Hazard Classes and Categories | Eye Irrit. 2 (12.8%) |
| Threshold Limit Values (TLV) | 8 hr Time Weighted Avg (TWA): 10 mg/cu m. /Stearatesdoes not include stearates of toxic metals/Excursion Limit Recommendation: Excursions in worker exposure levels may exceed 3 times the TLV-TWA for no more than a total of 30 minutes during a work day, and under no circumstances should they exceed 5 times the TLV-TWA, provided that the TLV-TWA is not exceeded. /StearatesA4Not classifiable as a human carcinogen. /Stearates |
| Non-Human Toxicity Excerpts | METHYL 12-HYDROXYSTEARATE INDUCED SARCOMAS IN MICE AT THE SITE OF REPEATED SUBCUTANEOUS INJECTIONS.ADDITION OF 30 MILLIMICRON MOLAR METHYL 12-HYROXYSTEARATE INTO RAT LIVER MITOCHONDRIAL PREPARATION CAUSED SIGNIFICANT DAMAGE & UNCOUPLING OF THE MITOCHONDRIAL FUNCTION. MITOCHONDRIAL ADENOSINETRIPHOSPHATASE WAS INDUCED. |
용도
개요
Methyl 12-hydroxy stearate is won by direct esterfication of 12-Hydroxy stearic acid with methanol. Methyl 12-hydroxy stearate is sold in solid and liquid form. It is used in the continuous grease process. Greases made with Methyl 12-hydroxy stearate can be formulated to higher drop points. Greases experience less bleeding and improved oxidative stability. Methyl 12-hydroxy stearate is also used in textile ancillary, cosmetics and paper industry. appearance white to solid flakes or liquid melting point °C 45 - 53 AOCS Cc 1-25 colour (on 1” Lovibond) max. 3 yellow / max. 1,5 red AOCS 13e-92 acid value mg KOH/g max. 10 AOCS Cd 3d-63 iodine value 9 I2 /100g max. 5 AOCS Cd 1-25 hydroxyl value 160 - 178 AOCS Cd 13-60 saponification value mg KOH/g 170 - 180 AOCS Cd 3-25 water wt % max. 0,5 IS 548 unsaponifiable wt % max. 0,5 IS 548 titre of fatty acids °C 73 - 75 IS 548 Nickel + Iron ppm max. 10 ICP Sodium + Potassium ppm max. 20 ICP Magnesium + Calcium ppm max. 50 ICP
용도
Methyl 12-Hydroxystearate is a fatty acid reagent used in the study of sphingomyelin through site specific deuterium labelling. Also used in the preparation of ricinoleate-based lipoconjugates of phenolic acids for antioxidant and antifubgal properties.