1,12-Dodecanediol CAS#: 5675-51-4; ChemWhat Code: 58974
Identification
| Product Name | 1,12-Dodecanediol |
| IUPAC Name | dodecane-1,12-diol |
| Molecular Structure |  |
| CAS Registry Number | 5675-51-4 |
| EINECS Number | 227-133-9 |
| MDL Number | MFCD00004755 |
| Beilstein Registry Number | 1742760 |
| Synonyms | 1,12-dodecandiol, 1,12-Dodecanediol, 1,12-Dodecandiol |
| Molecular Formula | C12H26O2 |
| Molecular Weight | 202.334 |
| InChI | InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2 |
| InChI Key | GHLKSLMMWAKNBM-UHFFFAOYSA-N |
| Canonical SMILES | C(CCCCCCO)CCCCCO |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/203829 | Mitochondria-Targeted Inhibitors of Cytochrome C Peroxidase for Protection from Apoptosis | 2013 |
| EP2463262 | METHOD FOR PRODUCING ALCOHOL COMPOUND | 2012 |
| US2002/141952 | DERMATOLOGICAL COMPOSITIONS AND METHODS | 2002 |
| US5990177 | Treatment of diseases mediated by the nitric oxide/cGMP/protein kinase G pathway | 1999 |
Physical Data
| Appearance | White flake solid |
| Solubility | Soluble in alcohol and warm ether. Insoluble in water and petroleum ether. |
| Flash Point | 176 ºC |
| Melting Point, °C | Solvent (Melting Point) |
| 80 – 81 | benzene |
| 81 | methanol |
| 79 | benzene |
| 81.5 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 183 – 184 | 9.5 |
| 189 | 12 |
| 185 | 8 |
| Density, g·cm-3 | Measurement Temperature, °C | Comment (Density) |
| 0.72208 | 299.99 | Press = 0.1 MPa; Liquid |
| 0.72837 | 299.99 | Press = 2 MPa; Liquid |
| 0.73446 | 299.99 | Press = 4 MPa; Liquid |
| 0.74625 | 299.99 | Press = 8 MPa; Liquid |
| 0.75402 | 249.99 | Press = 0.1 MPa; Liquid |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Enthalpy of association | 24.9 | C72H116O56S4 | |
| Enthalpy of association | 25 | C72H118O58S2 | |
| Association with compound | 25 | C72H116O56S4 | |
| Association with compound | water | 24.99 | C72H114O54S6 |
| Enthalpy of association | water | 24.99 | C72H114O54S6 |
| Further physical properties of the complex | 20 – 40 | ethylene 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, Spectrum | 1H | dimethylsulfoxide-d6 | 300 | |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 75 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1, d(4)-methanol | 500 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 298.6 | 400.2 |
| 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)
| Conditions | Yield |
| With sodium hydrogen sulfate In hexane; water; dimethyl sulfoxide at 40℃; for 16h; | 74% |
| With toluene-4-sulfonic acid In tetrahydrofuran; dichloromethane | 67% |
| With pyridinium p-toluenesulfonate In tetrahydrofuran at 60℃; | 55% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| SDS Download | English 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
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290539 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 202.337 |
| logP | 3.638 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 40.46 |
| Rotatable Bond (RotB) | 11 |
| Matching Veber Rules | 2 |
| 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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