1-エチニル-1-シクロヘキサノール

1-Ethynylcyclohexanol

HCID 6525CAS 28652-54-2

部分構造検索類似構造を探す

基本情報

標準SMILES: C#CC1(O)CCCCC1
InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
分子式: C8H12O
平均分子量: 124.18 g/mol
単同位体質量: 124.088815

概要

See also: Cyclohexanol, ethynyl- (annotation moved to).

名称と識別子

優先名称: 1-Ethynylcyclohexanol
IUPAC: 1-ethynylcyclohexan-1-ol
現地名: 1-エチニル-1-シクロヘキサノール
英語名: 1-Ethynyl-1-cyclohexanol
分子式: C8H12O
分子量: 124.18

名称と別名

1-Ethynyl-1-cyclohexanol1-Ethynylcyclohexanol78-27-31-Ethynylcyclohexan-1-olEthynylcyclohexanolCYCLOHEXANOL, 1-ETHYNYL-(1-Hydroxycyclohexyl)ethyne1-Ethynyl-1-hydroxycyclohexaneDTXSID0021757NSC 8194EINECS 201-100-9BRN 0471404

名称をさらに表示

1-エチニル-1-シクロヘキサノール1-エチニルシクロヘキシルアルコール1-エチニルシクロヘキサノール1-エチニルシクロヘキサン-1-オール1‐エチニル‐1‐シクロヘキサノール1-エチニルシクロヘキサノール, 99%1-ETHINYL-1-CYCLOHEXANOLHCC-OH-1-cycLnsc8194ohexanoL1-EthynyL

1-Hydroxy-1-ethynylcyclohexaneAI3-070646RV04025EHNSC-8194DTXCID801757EC 201-100-94-06-00-00348 (Beilstein Handbook Reference)1Ethynyl1cyclohexanol

データベース識別子

CAS: 28652-54-2、78-27-3
PubChem CID: 6525
DTXSID: DTXSID0021757
ChEMBL: CHEMBL394631
UNII: 6RV04025EH
EC Number: 201-100-9、249-123-3
Nikkaji: J55.435I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 134

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesOptical coefficient

LogP1.73

Vapor Pressure0.13 [mmHg]

Food Contact Substances · 4 件

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

Physical Description · 2 件

Other Solid

White crystalline solid with a slight odor; mp = 30-33 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 30 · 30-33 °C(lit.)
沸点: 180 °C · 180 °C(lit.)
比重(密度): 0.967 g/mL · 0.967 g/mL at 25 °C(lit.)
蒸気圧: 1 mm · <1 mm Hg ( 20 °C)
屈折率: 1.481 · 1.481-1.484
闪点: 163 °F · 163 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 10 g/L · 10g/L(20℃)
外見: 融解後の液体
酸解離定数(Pka): 13.34 · 13.34±0.20(Predicted)
色: 無色透明～薄黄色
PH: 7 · 7 (1g/l, H2O, 20℃)
爆発限界(explosive limit): 1.3 · 1.3-8.7%(V)
水溶解度: 10 G/L · 10 G/L (20℃)
BRN: 471404 · 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: 1.49 at · 1.49 at 25℃
CAS データベース: 78 · 78-27-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · Cyclohexanol, 1-ethynyl-(78-27-3)
EPAの化学物質情報: 1 · Cyclohexanol, 1-ethynyl- (78-27-3)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (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.

危険有害性情報

Regulatory Information · 4 件

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/10699

1-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.

Hazards SummaryA mild skin irritant; Oral LD50 (rat) = 600 uL/kg; Dermal LD50 (rabbit) = 1 mL/kg; [RTECS] A strong eye irritant; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (99.6%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: GV9100000
ridadr: UN 2811 6.1/PG 3
毒性: LD50 orally in Rabbit: 583 mg/kg LD50 dermal Rabbit 973 mg/kg
hs_code: 29061900
risk_code: 21/22-36-36/37/38-20/21/22-36/38
化審法: (3)-3256
消防法: 危-4-2-III
hazard_code: Xn,Xi
safety_code: 36/37-36/37/39-26-36-22
hazard_class: 6.1
packing_group: III
自然発火温度: 365 °C
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

UsesUsed as an industrial processing aid, intermediate, and laboratory reagent; [ExPub: ECHA REACH Registrations]

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Cyclohexanol, 1-ethynyl-: ACTIVE

応用分野 · 1 件

使用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.