식별자 및 물리적 특성
| CAS No. | 57706-88-4 |
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| 분자식 | C10H22O |
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| 평균 분자량 | 158.28 g/mol |
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| 단동위원소 질량 | 158.16706532 g/mol |
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| SMILES | CCC(C)(O)CCCC(C)C |
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| InChIKey | DLHQZZUEERVIGQ-UHFFFAOYSA-N |
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| PubChem CID | 6548 |
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| ChEMBL | CHEMBL3183871 |
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| ChEBI | CHEBI:84242 |
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| EC No. | 201-133-9 |
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| DTXSID | DTXSID7029110 |
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| 현지명 | 테트라하이드로리날롤 |
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화학 및 물리적 성질
| XLogP | 3.3 |
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| 극성 표면적 | 20.2 |
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| 수소 결합 공여자 수 | 1 |
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| 수소 결합 수용자 수 | 1 |
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| 회전 가능 결합 수 | 5 |
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| 무거운 원자 수 | 11 |
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| 형식 전하 | 0 |
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| 복잡도 | 99 |
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| Solvents | Solvents -> Alcohols (<C12) |
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| 향료 | Fragrance Ingredient (Tetrahydrolinalool) -> IFRA transparency List |
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| LogP(분배 계수) | 3.540 |
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| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 밀도 | 0.823-0.8290.826 g/mL at 25 °C(lit.) |
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| 향미제 | EU Flavoring substances |
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| 용해도 | soluble in alcohol, most fixed oilsinsoluble in water1 ml in 2 ml 70% alcohol (in ethanol) |
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| 끓는 점 | 97 °C71-73 °C6 mm Hg(lit.) |
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| 증기압 | 0.01 [mmHg] |
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| 굴절률 | 1.431-1.435n20/D 1.434(lit.) |
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| Physical Description | Dry PowderLiquidCBIClear colorless liquid[EPA ChAMP: Hazard Characterization: Terpenoid Tertiary Acohols and Related Esters - 2010]colourless liquid with a distinct floral odour |
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| 녹는점 | 31.5°C |
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| 인화점 | 169 °F |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 7.6% (139 of 1832) of reports.WarningH315 (92.4%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1832 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Chemical: 3-Octanol, 3,7-dimethyl-3-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Octanol, 3,7-dimethyl- 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)REACH registered substance: 3,7-dimethyloctan-3-ol (EC: 201-133-9)3,7-Dimethyl-3-octanol: Does not have an individual approval but may be used under an appropriate group standard |
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| 유해성 요약 | A moderate skin and eye irritantCauses primary irritation in dermal lethal-dose studies of rabbitsCauses somnolence in oral lethal-dose studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (92.4%)Flammable liquids - Category 4 |
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| 유해 작용 | Neurotoxin - Acute solvent syndrome |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| 수질 위해 등급(WGK) | 1 |
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| RTECS 번호 | RH0905000 |
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| 위험 문구(R) | 36/37/38 |
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| 위험 표시 | Xi |
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| 안전 문구(S) | 26-36 |
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| 기존화학 물질 | KE-11641 |
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