1,4-Butanedithiol diacetate - CAS 6633-90-5
Catalog: |
BB032994 |
Product Name: |
1,4-Butanedithiol diacetate |
CAS: |
6633-90-5 |
Synonyms: |
acetic acid;butane-1,4-dithiol |
IUPAC Name: | S-(4-acetylsulfanylbutyl) ethanethioate |
Description: | 1,4-Butanedithiol diacetate (CAS# 6633-90-5 ) is a useful research chemical. |
Molecular Weight: | 206.33 |
Molecular Formula: | C8H18O4S2 |
Canonical SMILES: | CC(=O)O.CC(=O)O.C(CCS)CS |
InChI: | InChI=1S/C4H10S2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h5-6H,1-4H2;2*1H3,(H,3,4) |
InChI Key: | NDXBHUCBIVDCFM-UHFFFAOYSA-N |
Boiling Point: | 284-285 °C (lit.) |
Purity: | 97 % |
Density: | 1.128 g/mL at 25 °C (lit.) |
MDL: | MFCD00459869 |
LogP: | 2.32600 |
Refractive Index: | 1.5200 (lit.) |
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 |
JP-2007137870-A | Method for producing carboxylic acid esters | 20051020 |
JP-4973110-B2 | Method for producing carboxylic acid esters | 20051020 |
Complexity: | 139 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.04352203 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.04352203 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 84.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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