식별자 및 물리적 특성
| CAS No. | 97-85-8 |
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| 분자식 | C8H16O2 |
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| 평균 분자량 | 144.21 g/mol |
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| 단동위원소 질량 | 144.11502975 g/mol |
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| SMILES | CC(C)COC(=O)C(C)C |
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| InChIKey | RXGUIWHIADMCFC-UHFFFAOYSA-N |
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| PubChem CID | 7351 |
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| ChEMBL | CHEMBL3188433 |
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| ChEBI | CHEBI:179934 |
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| EC No. | 202-612-5 |
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| DTXSID | DTXSID6026612 |
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화학 및 물리적 성질
| XLogP | 2.5 |
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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 | 4 |
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| 무거운 원자 수 | 10 |
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| 형식 전하 | 0 |
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| 복잡도 | 106 |
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| 물질 분류 | Flammable agents - 3rd degree |
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| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
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| Solvents | Solvents -> Esters (<C12) |
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| SpringerMaterials Properties | Boiling point |
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| 향료 | Fragrance Ingredient (Isobutyl isobutyrate) -> IFRA transparency List |
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| 냄새 | FRUITY ODORODOR AND TASTE REMINISCENT OF PINEAPPLE |
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| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 밀도 | 0.853 to 0.857 at 68 °F (USCG, 1999)0.8750 @ 0 °C/4 °CDENSITY OF SATURATED AIR: 1.05 (AIR= 1)0.850-0.8570.853-0.8570.85 @ 20°C |
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| 향미제 | EU Flavoring substances |
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| Color/Form | COLORLESS LIQUID |
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| 용해도 | 0.5 G PER 100 ML WATERSOL IN ALC ETHER AND ACETONESOL IN MOST ORGANIC SOLVENTSWater solubility of 1000 mg/l at 20 °C.1 mg/mL at 20 °Csoluble in organic solventsinsoluble in water |
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| 인화점 | 99 °F (USCG, 1999)101 °F (38 °C) (CLOSED CUP) |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.2% (5 of 2036) of reports.WarningH226 (99.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2036 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Chemical: Propanoic acid, 2-methyl-, 2-methylpropyl esterRegulation (EC) No 1831/2003 (amended)Propanoic acid, 2-methyl-, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl-, 2-methylpropyl 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: 04-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24080Propanoic acid, 2-methyl-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
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| 기타 안전 정보 | IMAP assessments - Propanoic acid, 2-methyl-, 2-methylpropyl ester: Human health tier I assessment |
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| 운송 라벨(DOT) | Flammable Liquid |
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| 화재 위험 | Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire.· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
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| 건강 유해성 | Exposure can cause irritation of eyes, nose and throat. Toxic by inhalation. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
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| 유해성 요약 | An eye, nose, and throat irritant[CAMEO] A mild skin irritant[eChemPortal: SIDSUNEP] Causes ataxia in lethal dose animal experiments[RTECS] Safe when used as a flavoring agent |
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