12-Methyltridecanal CAS#: 75853-49-5; ChemWhat Code: 74561

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

Identification

Product Name12-Methyltridecanal
IUPAC Name12-methyltridecanal
Molecular StructureStructure of 12-Methyltridecanal CAS 75853-49-5
CAS Registry Number 75853-49-5
EINECS NumberNo data available
MDL NumberMFCD10000650
Beilstein Registry NumberNo data available
Synonyms12-methyltridecan-1-al, 12-methyl-tridecanal, 12-methyltridecanal;CAS Number: 75853-49-5
Molecular FormulaC14H28O
Molecular Weight212.372
InChIInChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3
InChI KeyOQWNKUAZQSLNSR-UHFFFAOYSA-N
Canonical SMILESCC(C)CCCCCCCCCCC=O
Patent Information
Patent IDTitlePublication Date
EP28322331H-pyrrole-2,4-dicarbonyl-derivatives and their use as flavoring agents2015
EP2832234Imidazo[1,2-a]pyridine-ylmethyl-derivatives and their use as flavoring agents2015

Physical Data

AppearanceColor to light yellow liquid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Comment (NMR Spectroscopy)
Chemical shifts1Hchloroform-d1
Chemical shifts13Cchloroform-d1
Spectrum
Spin-spin coupling constants1H-1H
Spin-spin coupling constantsCDCl31H-1H
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Bandsneat (no solvent) 2950 – 740 cm**(-1)
Bandsneat (no solvent)2975 – 1375 cm**(-1)
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), APCI (atmospheric pressure chemical ionization), time-of-flight mass spectra (TOFMS), spectrum
gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum
CI (Chemical ionization), Spectrum
GCMS (Gas chromatography mass spectrometry), Spectrum
spectrum, chemical ionization (CI)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 12-Methyltridecanal CAS 75853-49-5
Route of Synthesis (ROS) of 12-Methyltridecanal CAS 75853-49-5
ConditionsYield
With ozone In dichloromethane at -55℃; Temperature;

Experimental Procedure
2.4 Step four dilute ozonation
Dichloromethane (331 ml) and D (41.4 g) were successively added to the reaction vessel, and the temperature was lowered to -55°C. Under vigorous stirring, ozone was introduced into the reaction vessel. After the GC reaction was completed, ozone was stopped and ozone was slowly added dropwise. Ethyl ether, without drastic increase in temperature after dropping, the system temperature 10 ~ 30 ° C, adding water 82ml, liquid separation, dichloromethane phase was dried over anhydrous sodium sulfate, and concentrated to give a liquid product TM 38.9g, gas phase mass spectrometry purity 99.0% , Yield 93.5%.
93.5%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
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 CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight212.376
logP6.785
HBA1
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)17.07
Rotatable Bond (RotB)11
Matching Veber Rules1
Use Pattern
12-Methyltridecanal CAS#: 75853-49-5 used as flavors of food.
12-Methyltridecanal CAS#: 75853-49-5 used as fragrances of food.

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