1-옥타놀
1-옥타놀 · 1-옥탄올 · 1-히드록시옥탄 · N-옥탄올 · 옥타놀-1 · 옥탄올 · 옥틸알코올 · 일차옥틸알코올
식별자 및 물리적 특성
| CAS No. | 111-87-5 |
|---|---|
| 분자식 | C8H18O |
| 평균 분자량 | 130.23 g/mol |
| 단동위원소 질량 | 130.1357652 g/mol |
| SMILES | CCCCCCCCO |
| InChIKey | KBPLFHHGFOOTCA-UHFFFAOYSA-N |
| PubChem CID | 957 |
| ChEMBL | CHEMBL26215 |
| ChEBI | CHEBI:16188 |
| EC No. | 203-917-6 |
| DTXSID | DTXSID7021940 |
| 현지명 | 1-옥타놀 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 43.8 |
| 물질 분류 | Volatile Organic Compound (VOC) |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 지질 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| 화장품 | Viscosity controlling |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (1-Octanol) -> IFRA transparency List |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP(분배 계수) | log Kow = 3.00 |
| 냄새 | Fresh orange rose odorPenetrating aromatic odor알코올 같은 |
| 맛 | OILY, SWEET, SLIGHTLY HERBACEOUS TASTE |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 녹는점 | −15 °C(lit.) |
| 끓는 점 | 196 °C(lit.) |
| 밀도 | 0.827 g/mL at 25 °C(lit.) |
| 증기 밀도 | 4.5 (vs air) |
| 증기압 | 0.14 mm Hg ( 25 °C) |
| 굴절률 | n20/D 1.429(lit.) |
| FEMA | 2800 | 1-OCTANOL |
| 인화점 | 178 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 물: 23°C에서 부분적으로 용해됨107g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 15.27±0.10(Predicted) |
| 색상 | APHA: ≤10 |
| 후각 역치 | 0.0027ppm |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.8%(V) |
| 용해도 | 불용성 |
| 비열 | Cp(liquid): 2.34 J/(g·K), at 25℃ |
| JECFA Number | 97 |
| Merck | 14,6751 |
| BRN | 1697461 |
| 헨리 상수 | 3.4×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 10.3(20℃) |
| 안정성 | 안정적인. 가연성. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 향수향기 |
| InChI | 1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
| InChIKey | KBPLFHHGFOOTCA-UHFFFAOYSA-N |
| SMILES | CCCCCCCCO |
| LogP(분배 계수) | 3.5 at 23℃ |
| 표면장력 | 26.02mN/m at 293.15K |
| NIST | 1-Octanol(111-87-5) |
| EPA | 1-Octanol (111-87-5) |
화학적 성질
1-Octanol has a fresh, orange-rose odor, quite sweet and an oily, sweet, slightly herbaceous taste.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.2% (7 of 3216) of reports.WarningH302+H312 (14.7%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3216 reports by companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1-Octanol1-Octanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol 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: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/152101-Octanol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Primary aliphatic alcohols (C7, C8): Human health tier II assessment |
| 화재 위험 | Combustible. Above 81 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Combustible liquid when exposed to heat or flame... |
| 건강 유해성 | Irritates skin and eyes. (USCG, 1999) |
| 유해성 요약 | A skin and eye irritant[CAMEO] Inhalation of high concentrations can cause CNS depression[CHEMINFO] An eye and respiratory tract irritantA mild skin irritant[ICSC] An irritantMay cause CNS depressionTargets kidneys, nerves, and liver[MSDSonline] |
| FDA 요건 | 1-Octanol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and b) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. |
용도
개요
1-Octanol (111-87-5) is a colorless and transparent liquid with the chemical formula C8H18O. It is a fatty alcohol consisting of a linear, saturated chain of eight carbon atoms. Although 1-Octanol is not highly soluble in water, it can dissolve easily in alcohol, ether, and chloroform. This compound is commonly used as a raw material in the production of fragrances, octanal, octanoic acid, and its esters. It also functions as a solvent, defoamer, and lubricating oil additive. Notably, 1-Octanol poses a low level of toxicity, but it can be irritating to the skin and eyes. Nonetheless, it is considered safe to use under normal conditions because of its low vapor pressure.
출처
Reported as frequently occurring in essential oils as an ester; the free alcohol has been reported found in the essential oils of green tea, grapefruit, California orange, Andropogon intermedius, Heracleum villosum, violet leaves, Anethum graveolens and bitter orange. Also reported in over 200 foods and beverages including apple, apricot, banana, citrus peel oils and juices, many berries, guava, grapes, melon, papaya, peach, pear, asparagus, kohlrabi, leek, peas, tomato, potato, clove, ginger, mustard, spearmint oil, wheat bread, many cheeses, cooked egg, butter, milk, fish, meats, beer, rum, whiskies, cognac, cider, sherry, grape wines, cocoa, tea, nuts, honey, soybean, coconut, passion fruit, olive, avocado, plum, rose apple, beans, mushroom, starfruit, Bantu beer, sesame seed, cauliflower, broccoli, tamarind, fruit brandies, fig, cardamom, coriander seed and leaf, rice, quince, litchi, dill, lovage, sweet corn, corn oil, malt, kiwifruit, loquat, Bourbon vanilla, clary sage, oysters, crayfish, clam and Chinese quince.
일반 설명
A clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.
제조 및 합성 방법
생산 방법
1-Octanol is made commercially by sodium reduction or high-pressure catalytic hydrogenation of the esters of naturally occurring caprylic acid or by oligomerization of ethylene using aluminum alkyl technology.
제조 방법
1-Octanol may be prepared by reduction of some caprylic esters such as methyl caprylate with sodium ethoxide.