1-Ethynyl-1-cyclohexanol CAS#: 78-27-3; 凯望编码 (ChemWhat Code): 59248

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1-Ethynyl-1-cyclohexanol
IUPAC Name1-ethynylcyclohexan-1-ol
分子结构Structure-of-1-Ethynyl-1-cyclohexanol-CAS-78-27-3
CAS编号 78-27-3
EINECS Number201-100-9
MDL NumberMFCD00003858
Beilstein Registry Number471404
别名1-Ethynyl-1-cyclohexanol1-Ethynylcyclohexan-1-ol1-ethynylcyclohexanol
分子式C8H12O
分子量124.18
InChIInChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChI KeyQYLFHLNFIHBCPR-UHFFFAOYSA-N
Canonical SMILESC#CC1(CCCCC1)O
Patent Information
Patent IDTitlePublication Date
CN115010628N-aryl carbamate compound, preparation method thereof and application thereof2022

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
30 – 33
27
31
Boiling Point, °CPressure (Boiling Point), Torr
180
419.00072
7515
80 – 8218
76 – 7815
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.480558920
1.478558920
1.490558917
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
0.973420
0.9721420
1.007420

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1H400
Chemical shifts, Spectrum1Hchloroform-d1300
Chemical shifts, Spectrum13Cchloroform-d175
Chemical shifts13Cchloroform-d1100
1-Ethynyl-1-cyclohexanol CAS#: 78-27-3 NMRHNMR of 1-Ethynyl-1-cyclohexanol CAS 78-27-3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CComment (IR Spectroscopy)
Bands film
Bandssodium chlorideneat (no solvent)
SpectrumCCl43600 – 3200 cm**(-1)
Spectrumsolid26.93600 – 3200 cm**(-1)
Bandsgas3326 cm**(-1)
Description (Mass Spectrometry)Comment (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
EI (Electron impact), Spectrum
HRMS (High resolution mass spectrometry), EI (Electron impact), Spectrum
spectrum
fragmentation pattern, spectrummetastable ions
Description (Raman Spectroscopy)
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1-Ethynyl-1-cyclohexanol CAS# 78-27-3
Route of Synthesis (ROS) of 1-Ethynyl-1-cyclohexanol CAS# 78-27-3
ConditionsYield
With ethanol; lithium; nickel dichloride; poly(4-vinylbiphenyl-co-divinylbenzene) In tetrahydrofuran at 20℃; for 12h;95%
With sodium tetrahydroborate; copper(ll) sulfate pentahydrate; cobalt(II) chloride hexahydrate In methanol at 20℃; for 0.333333h;94%
With sodium tetrahydroborate; hydrogen; nickel dichloride In isopropyl alcohol at 60℃; under 760.051 Torr; for 8h;92%

Safety and Hazards

Pictogram(s)skullexclamation-mark
SignalDanger
GHS Hazard StatementsH302 (99.51%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (99.51%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (80.39%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (94.12%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP264, 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
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationClass 6.1; Packaging Group: III; UN Number: 2811
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量124.183
logP1.35
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.23
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
1-Ethynyl-1-cyclohexanol CAS#: 78-27-3 used as an inhibitor or retarder in the field of silicone rubber and is an organic intermediate.

试剂采购

没有试剂厂商? 向凯望发送快速询价
想要被列为试剂厂商? (付费服务) 点击这里联系凯望

认证生产商

Watsonnoke Scientific Ltdhttps://www.watsonnoke.com/
想要被列为认证生产商 (需要通过认证)? 请下载并填写 这份表格并发邮件到approved-manufacturers@chemwhat.com

其他供应商

Watson International Limited 访问Watson官网

如需其他帮助，请联系我们

联系我们获取其它信息或服务 点击这里联系凯望