1,12-Dodecanediol CAS#: 5675-51-4; 凯望编码 (ChemWhat Code): 58974

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

Identification

英文名1,12-Dodecanediol
IUPAC Namedodecane-1,12-diol
分子结构Structure of 1,12-Dodecanediol CAS 5675-51-4
CAS编号 5675-51-4
EINECS Number227-133-9
MDL NumberMFCD00004755
Beilstein Registry Number1742760
别名1,12-dodecandiol, 1,12-Dodecanediol, 1,12-Dodecandiol
分子式C12H26O2
分子量202.334
InChIInChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
InChI KeyGHLKSLMMWAKNBM-UHFFFAOYSA-N
Canonical SMILESC(CCCCCCO)CCCCCO
Patent Information
Patent IDTitlePublication Date
US2013/203829Mitochondria-Targeted Inhibitors of Cytochrome C Peroxidase for Protection from Apoptosis2013
EP2463262METHOD FOR PRODUCING ALCOHOL COMPOUND2012
US2002/141952DERMATOLOGICAL COMPOSITIONS AND METHODS2002
US5990177Treatment of diseases mediated by the nitric oxide/cGMP/protein kinase G pathway1999

Physical Data

AppearanceWhite flake solid
SolubilitySoluble in alcohol and warm ether. Insoluble in water and petroleum ether.
Flash Point176 ºC
Melting Point, °C Solvent (Melting Point)
80 – 81benzene
81methanol
79benzene
81.5
Boiling Point, °CPressure (Boiling Point), Torr
183 – 1849.5
18912
1858
Density, g·cm-3Measurement Temperature, °CComment (Density)
0.72208299.99Press = 0.1 MPa; Liquid
0.72837299.99Press = 2 MPa; Liquid
0.73446299.99Press = 4 MPa; Liquid
0.74625299.99Press = 8 MPa; Liquid
0.75402249.99Press = 0.1 MPa; Liquid
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Enthalpy of association24.9C72H116O56S4
Enthalpy of association25C72H118O58S2
Association with compound25C72H116O56S4
Association with compoundwater24.99C72H114O54S6
Enthalpy of associationwater24.99C72H114O54S6
Further physical properties of the complex20 – 40ethylene glycol, hexan-1-ol, n-heptane

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6300
Chemical shifts, Spectrum13Cdimethylsulfoxide-d675
Chemical shifts, Spectrum1Hchloroform-d1, d(4)-methanol500
Chemical shifts, Spectrum1Hchloroform-d1298.6400.2
Description (IR Spectroscopy)
ATR (attenuated total reflectance), Bands
Bands
Description (Mass Spectrometry)Comment (Mass Spectrometry)
liquid chromatography mass spectrometry (LCMS), spectrum
high resolution mass spectrometry (HRMS), electron impact (EI), spectrum
gas chromatography mass spectrometry (GCMS), spectrum
collisional activation, MIKE (mass ion kinetic energy)
Description (Raman Spectroscopy)
Bands
Raman intensities

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,12-Dodecanediol CAS 5675-51-4
Route of Synthesis (ROS) of 1,12-Dodecanediol CAS 5675-51-4
ConditionsYield
With sodium hydrogen sulfate In hexane; water; dimethyl sulfoxide at 40℃; for 16h;74%
With toluene-4-sulfonic acid In tetrahydrofuran; dichloromethane67%
With pyridinium p-toluenesulfonate In tetrahydrofuran at 60℃;55%

Safety and Hazards

GHS Hazard StatementsNot Classified
SDS DownloadEnglish Version
For more detailed information, please visit ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290539
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量202.337
logP3.638
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)40.46
Rotatable Bond (RotB)11
Matching Veber Rules2
Use Pattern
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of pigment for cosmetic composition
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of pigment for cosmetic composition for making-up the skin
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of pigment for cosmetic composition for making-up the eyelids
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of cosmetic pigments
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of pigment for solvent resistant cosmetic compositions
1,12-Dodecanediol CAS#: 5675-51-4 Bifunctional monomer for preparation of pigment for nail lacquers formulation

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