식별자 및 물리적 특성
| CAS No. | 628-97-7 |
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| 분자식 | C18H36O2 |
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| 평균 분자량 | 284.5 g/mol |
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| 단동위원소 질량 | 284.27153039 g/mol |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OCC |
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| InChIKey | XIRNKXNNONJFQO-UHFFFAOYSA-N |
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| PubChem CID | 12366 |
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| ChEMBL | CHEMBL3561042 |
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| ChEBI | CHEBI:84932 |
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| EC No. | 211-064-6 |
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| DTXSID | DTXSID2047511 |
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화학 및 물리적 성질
| XLogP | 7.8 |
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| 극성 표면적 | 26.3 |
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| 수소 결합 공여자 수 | 0 |
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| 수소 결합 수용자 수 | 2 |
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| 회전 가능 결합 수 | 16 |
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| 무거운 원자 수 | 20 |
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| 형식 전하 | 0 |
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| 복잡도 | 202 |
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| 밀도 | 0.863-0.8650.864±0.06 g/cm3(Predicted) |
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| 용해도 | Soluble in ethanol and oils, insoluble in water(in ethanol) |
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| 끓는 점 | 192.00 to 193.00 °C. @ 10.00 mm Hg303 °C191 °C |
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| 녹는점 | 24 °C |
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| 굴절률 | 1.404-1.408 |
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| Physical Description | SolidColourless crystals with a waxy odour |
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| Kovats Retention Index | 196819661980198319811975198519701978197919761993.519941992199020131995.71996199719991991225022512253228822412259222622152246225222202276228022382224 |
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| Collision Cross Section | 177.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2047511] |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for > 99.9% (1458 of 1459) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1458 of 1459 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1459 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1458 of 1459 reports by companies.There is 1 notification provided by 1 of 1459 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. |
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| 규제 정보 | Chemical: Hexadecanoic acid, ethyl esterStatus: Active Update: 14-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23690Hexadecanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
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| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
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| Hazard Classes and Categories | Not Classified |
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