헥사놀(1-)
N-헥산올 · 헥사놀(1-) · 헥산올 · 헥실알코올 · 아밀카빈올 · 카프로일알코올 · 펜틸알코올 · 1-하이드록시헥
식별자 및 물리적 특성
| CAS No. | 111-27-3 |
|---|---|
| 분자식 | C6H14O |
| 평균 분자량 | 102.17 g/mol |
| 단동위원소 질량 | 102.10446507 g/mol |
| SMILES | CCCCCCO |
| InChIKey | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| PubChem CID | 8103 |
| ChEMBL | CHEMBL14085 |
| ChEBI | CHEBI:87393 |
| EC No. | 203-852-3 |
| DTXSID | DTXSID8021931 |
| 현지명 | 헥사놀(1-) |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 27.4 |
| 물질 분류 | Flammable agents - 2nd degree |
| 지질 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| 화장품 | SurfactantHydrotropeSolventAntifoaming |
| SpringerMaterials Properties | Activity |
| 향료 | Fragrance Ingredient (Hexyl alcohol) -> IFRA transparency List |
| LogP(분배 계수) | log Kow = 2.03 |
| 냄새 | Characteristicsweet alcoholpleasant달콤한경증. |
| 맛 | FATTY, FRUITYAROMATIC FLAVOR |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.85 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8153 at 25 °C/4 °C0.8082 at 35 °C/4 °CBulk density = 6.8 lb/galRelative density (water = 1): 0.820.816-0.8210.8204 @ 20°C0.814 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 녹는점 | -52 °C (lit.) |
| 끓는 점 | 156-157 °C (lit.) |
| 증기 밀도 | 4.5 (vs air) |
| 증기압 | 1 mm Hg ( 25.6 °C) |
| 굴절률 | n20/D 1.418(lit.) |
| FEMA | 2567 | HEXYL ALCOHOL |
| 인화점 | 140 °F |
| 저장 조건 | no restrictions. |
| 용해도 | 에탄올: 용해성(lit.) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 15.38±0.10(Predicted) |
| 색상 | 무색의 |
| 향취 유형 | 약초 |
| 후각 역치 | 0.006ppm |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.2-7.7%(V) |
| 용해도 | 6g/L(25℃) |
| 비열 | Cp(liquid): 2.35 J/(g·K), at 25℃ |
| JECFA Number | 91 |
| Merck | 14,4697 |
| BRN | 969167 |
| 헨리 상수 | 7.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 13.3(24℃) |
| 안정성 | 안정적인. 피해야 할 물질로는 강산, 강산화제 등이 있습니다. 타기 쉬운. |
| 화장품 원료 기능 | 소포제용제향수계면활성제 - 세정계면활성제 - 하이드로트로프 |
| InChI | 1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
| InChIKey | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| SMILES | CCCCCCO |
| LogP(분배 계수) | 1.8 |
| 표면장력 | 24.511mN/m at 298.15K |
| NIST | 1-Hexanol(111-27-3) |
| EPA | 1-Hexanol (111-27-3) |
화학적 성질
1-Hexanol is a liquid at room temperature.The absolute perceived concentration has been reported as 0.01 ppm, and the recognition level is 0.09 ppm .
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)H226 (34.3%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: 1-HexanolChemical: Hexanol1-Hexanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol 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/132651-Hexanol: HSNO Approval: HSR001167 Approved with controlsHexanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | IMAP assessments - 1-Hexanol: Environment tier I assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Combustible. Above 63 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Flammable liquid when exposed to heat, sparks or flame. |
| 건강 유해성 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Liquid causes eye burns and skin irritation. Breathing vapors is not expected to cause systemic illness. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
| 유해성 요약 | May cause first degree burns after short exposure and second degree burns after longer contact[CHRIS] Undiluted 1-Hexanol is a mild irritant. Application of 0.2 ml to 27-28 volunteers caused no noticeable skin effects. 1-Hexanol caused corneal burns from which patients recovered within 48 hours. Ingestion can lead to symptoms of alcohol intoxication. [CHEMINFO] |
용도
개요
Hexyl alcohol has a fruity odor and aromatic flavor. May be synthesized by reduction of n-caproic acid; the n-hexyl alcohol represents one of the 14 possible isomers of this alcohol.
출처
Reported found among the constituents of several essential oils and aromas: apple, strawberry, tea, violet (leaves and flowers), Java citronella, Bourbon geranium, lavender, lavandin, spike, Litsea zeylanica; also identified in bitter orange. Also reported found in over 300 natural sources including apples, banana, sweet and sour cherry, citrus peel oils and juice, kumquat peel oil, berries, guava, grapes, raisin, melon, papaya, peach, pear, pineapple, asparagus, kohlrabi, cabbage, celery, cucumber, lettuce, leek, garlic, raw and cooked potato, sauerkraut, tomato, bell pepper, ginger, mint oils, mustard, breads, cheeses, butter, milk, fatty fish, meats, cognac, whiskies, rum, cider, grape wines, coffee, tea, cocoa, peanut oil, pecans, soybeans, nuts, coconut meat and milk, avocado, olive, passion fruit, plum, beans, mushrooms, starfruit, mango, fenugreek, sesame seed oil, figs, kelp, cardamom, coriander, gin, rice, fruit brandies, prickly pear, licorice, lovage corn oil, endive, truffles and other sources
용도
1-Hexanol was examined as a perturbing agent on actomyosin ATPase and and was found to modulate the function of actomyosin motor via intermediate-specific structural perturbation.
일반 설명
1-Hexanol is an organic alcohol, which has application in the synthesis of antiseptics, fragrances, perfumes, etc. It is also used as a component of plasticizers.
제조 및 합성 방법
제조 방법
By reduction of n-caproic acid; the n-hexyl alcohol represents 1 of the 14 possible isomers of this alcohol
생산 방법
1-Hexanol is commercially prepared from the addition of ethylene to triethylaluminum followed by oxidation. It is also produced from natural products derived from coconut or palm oils.