3-Methyl-2-thiophenecarboxaldehyde - CAS 5834-16-2
Catalog: |
BB030009 |
Product Name: |
3-Methyl-2-thiophenecarboxaldehyde |
CAS: |
5834-16-2 |
Synonyms: |
3-methylthiophene-2-carbaldehyde |
IUPAC Name: | 3-methylthiophene-2-carbaldehyde |
Description: | 3-Methyl-2-thiophenecarboxaldehyde (CAS# 5834-16-2) is used in the synthesis of 2,3-dimethyl-5-(2,6,10-trimethylundecyl)thiophene. It is also used to investigate versatile bioconversion capacity of baker's yeast for the generation of thiols from cysteine-aldehyde conjugates. |
Molecular Weight: | 126.18 |
Molecular Formula: | C6H6OS |
Canonical SMILES: | CC1=C(SC=C1)C=O |
InChI: | InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3 |
InChI Key: | BSQKBHXYEKVKMN-UHFFFAOYSA-N |
Boiling Point: | 78-80 °C (15 mmHg) |
Purity: | 95 % |
Density: | 1.17 g/cm3 |
Appearance: | Yellow orange liquid. |
Storage: | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00005430 |
LogP: | 1.86900 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
21589065 | 20101023 | N,N'-Bis[(E)-(3-methyl-2-thienyl)methyl-idene]ethane-1,2-diamine | Acta crystallographica. Section E, Structure reports online |
20146478 | 20100310 | Investigation of the aroma-active compounds formed in the maillard reaction between glutathione and reducing sugars | Journal of agricultural and food chemistry |
21582594 | 20090328 | 1-Methyl-3,5-bis-[(E)-(3-methyl-2-thienyl)methyl-ene]piperidin-4-one monohydrate | Acta crystallographica. Section E, Structure reports online |
21202616 | 20080517 | 2,5-Dimethyl-3-(3-methyl-thio-phen-2-yl)perhydro-pyrrolo[3,4-d]isoxazole-4,6-dione | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 92.5 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 126.01393598 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 126.01393598 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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