식별자 및 물리적 특성
| CAS No. | 1002-84-2 |
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| 분자식 | C15H30O2 |
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| 평균 분자량 | 242.4 g/mol |
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| 단동위원소 질량 | 242.2245802 g/mol |
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| SMILES | CCCCCCCCCCCCCCC(=O)O |
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| InChIKey | WQEPLUUGTLDZJY-UHFFFAOYSA-N |
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| PubChem CID | 13849 |
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| ChEMBL | CHEMBL460025 |
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| ChEBI | CHEBI:42504 |
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| EC No. | 213-693-1 |
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| DTXSID | DTXSID2021652 |
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화학 및 물리적 성질
| XLogP | 5.8 |
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| 극성 표면적 | 37.3 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 2 |
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| 회전 가능 결합 수 | 13 |
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| 무거운 원자 수 | 17 |
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| 형식 전하 | 0 |
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| 복잡도 | 166 |
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| 녹는점 | 52.3 °C53 °C |
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| Physical Description | Other SolidWhite crystalline solid[Alfa Aesar MSDS] |
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| Kovats Retention Index | 18231844184518391860186518671869186818401843185718421867.11868.418631878188718721833187718902791277928192821282228092839.5 |
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| Collision Cross Section | 165.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Sample Type: Human bronchoalveolar lavage fluid (BALF)Dataset: Unambiguous Lipids]162.72 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]165.34 Ų [M-H]- [CCS Type: DTMethod: stepped-field]165.59 Ų [M-H]- [CCS Type: DT165 Ų [M-H]- |
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| 끓는 점 | 339.1 °C |
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| 밀도 | 0.895±0.06 g/cm3(Predicted) |
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| pKa(산도 계수) | 4.78±0.10(Predicted) |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.7% (1 of 140) of reports.WarningH315 (99.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (99.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 140 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 140 reports by companies.There are 8 notifications provided by 139 of 140 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: Pentadecanoic acidPentadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentadecanoic acid 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)Pentadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| 기타 안전 정보 | IMAP assessments - Pentadecanoic acid: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| 유해성 요약 | Causes convulsions in intravenous lethal-dose studies of mice (LD50 = 54 mg/kg)[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (99.3%)Eye Irrit. 2 (99.3%)STOT SE 3 (95.7%) |
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| Protective Action Criteria (PAC) | 0.18 [mg/m3]1.9 [mg/m3]12 [mg/m3] |
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| 신호 어 | Warning |
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| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315 |
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