식별자 및 물리적 특성
| CAS No. | 591-24-2 |
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| 분자식 | C7H12O |
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| 평균 분자량 | 112.17 g/mol |
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| 단동위원소 질량 | 112.088815 g/mol |
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| SMILES | CC1CCCC(=O)C1 |
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| InChIKey | UJBOOUHRTQVGRU-UHFFFAOYSA-N |
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| PubChem CID | 11567 |
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| ChEBI | CHEBI:195391 |
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| EC No. | 209-710-7 |
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| DTXSID | DTXSID50862256 |
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| 현지명 | 3-메틸사이클로헥산-1-온 |
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화학 및 물리적 성질
| XLogP | 1.4 |
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| 극성 표면적 | 17.1 |
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| 수소 결합 공여자 수 | 0 |
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| 수소 결합 수용자 수 | 1 |
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| 회전 가능 결합 수 | 0 |
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| 무거운 원자 수 | 8 |
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| 형식 전하 | 0 |
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| 복잡도 | 96.6 |
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| 물질 분류 | Other Classes -> Aliphatic Ketones, Other |
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| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 밀도 | 0.914-0.919 |
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| 향미제 | EU Flavoring substances |
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| 용해도 | insoluble in watersoluble in oilsMiscible at room temperature (in ethanol) |
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| 끓는 점 | 169-170 °C |
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| 녹는점 | -73.5 °C |
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| 증기압 | 1.5 [mmHg] |
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| 굴절률 | 1.440-1.450 |
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| Physical Description | Clear colorless to very faintly yellow liquid[Acros Organics MSDS]Colourless liquidcamphoraceous odour |
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안전 및 규제
| GHS 분류 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 123 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Chemical: Cyclohexanone, 3-methyl-Regulation (EC) No 1334/2008 (amended)Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/251613-Methylcyclohexanone: 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 human health |
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| 유해성 요약 | TLV Basis is liver effects and CNS impairment. TLV-TWA is 20 ppm for Methylcyclohexanone (mixture of the 3 isomers), CAS number 1331-22-2. Causes liver toxicity in feeding study of rats. [ACGIH] Causes changes in cardiac rate and lowered blood pressure in intravenous lethal-dose studies of dogs (LDLo = 310 mg/kg)[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritationHarmful by ingestion, inhalation, and skin absorption[Acros Organics MSDS] See Cyclohexanone. |
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| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
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| Threshold Limit Values (TLV) | 20.0 [ppm] |
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| 유해 작용 | Neurotoxin - Acute solvent syndrome |
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