Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-에틴일시클로헥산올
1-에틴일시클로헥산올 · 1-에티닐-1-시클로헥사놀 · 1-ETHYNYLCYCLOHEXANOL · 1-Ethynylcyclohexan-1-ol · Cyclohexanol, 1-ethynyl- · Ethynylcyclohexanol · 1-ETHINYL-1-CYCLOHEXANOL · HCC-OH
식별자 및 물리적 특성
| CAS No. | 28652-54-2 |
|---|---|
| 분자식 | C8H12O |
| 평균 분자량 | 124.18 g/mol |
| 단동위원소 질량 | 124.088815 g/mol |
| SMILES | C#CC1(O)CCCCC1 |
| InChIKey | QYLFHLNFIHBCPR-UHFFFAOYSA-N |
| PubChem CID | 6525 |
| ChEMBL | CHEMBL394631 |
| EC No. | 201-100-9 |
| DTXSID | DTXSID0021757 |
| 현지명 | 1-에틴일시클로헥산올 |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 134 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Optical coefficient |
| LogP(분배 계수) | 1.73 |
| 증기압 | 0.13 [mmHg]<1 mm Hg ( 20 °C) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFRFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | Other SolidWhite crystalline solid with a slight odormp = 30-33 deg C[Alfa Aesar MSDS] |
| 녹는점 | 30-33 °C(lit.) |
| 끓는 점 | 180 °C(lit.) |
| 밀도 | 0.967 g/mL at 25 °C(lit.) |
| 굴절률 | 1.481-1.484 |
| 인화점 | 163 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 10g/L(20°C) |
| 물리적 상태 | 녹은 후에 액체 |
| pKa(산도 계수) | 13.34±0.20(Predicted) |
| 색상 | 무색투명~연황색 |
| pH | 7 (1g/l, H2O, 20℃) |
| 폭발한계 | 1.3-8.7%(V) |
| 용해도 | 10g/L(20℃) |
| BRN | 471404 |
| InChI | 1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 |
| InChIKey | QYLFHLNFIHBCPR-UHFFFAOYSA-N |
| SMILES | OC1(CCCCC1)C#C |
| LogP(분배 계수) | 1.49 at 25℃ |
| NIST | Cyclohexanol, 1-ethynyl-(78-27-3) |
| EPA | Cyclohexanol, 1-ethynyl- (78-27-3) |
화학적 성질
Colorless liquid
안전 및 규제
| GHS 분류 | DangerH302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 268 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Cyclohexanol, 1-ethynyl-Cyclohexanol, 1-ethynyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 1-ethynyl- 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: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/106991-ethynylcyclohexanol: 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. |
| 유해성 요약 | A mild skin irritantOral LD50 (rat) = 600 uL/kgDermal LD50 (rabbit) = 1 mL/kg[RTECS] A strong eye irritantHarmful by ingestionToxic by skin absorption[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (99.6%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GV9100000 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 독성 | LD50 orally in Rabbit: 583 mg/kg LD50 dermal Rabbit 973 mg/kg |
| 관세 코드 | 29061900 |
| 위험 문구(R) | 21/22-36-36/37/38-20/21/22-36/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36/37-36/37/39-26-36-22 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| 기존화학 물질 | KE-14086 |
| 자연 발화 온도 | 365 °C |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
1-Ethynyl-1-cyclohexanol (ECHO) can undergo acetylation in the presence of a catalytic amount of ruthenium chloride at room temperature. It can be used to synthesize novel organotellurium(IV) compounds with potent inhibitory activity towards Cathepsin B. The polymerization of ECHO by transition metal catalysts leads to the formation of poly(ECHO). It can also react with transition metal hydride complexes to form vinyl derivatives by inserting into the M-H bonds.