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80441-57-2 molecular structure
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6-(acetylsulfanyl)hexanoic acid

ChemBase ID: 149406
Molecular Formular: C8H14O3S
Molecular Mass: 190.25996
Monoisotopic Mass: 190.06636531
SMILES and InChIs

SMILES:
CC(=O)SCCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCSC(=O)C
InChI:
InChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey:
PIFIISOIFYMVLS-UHFFFAOYSA-N

Cite this record

CBID:149406 http://www.chembase.cn/molecule-149406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(acetylsulfanyl)hexanoic acid
IUPAC Traditional name
6-(acetylsulfanyl)hexanoic acid
Synonyms
6-Acetylthiohexanoic acid
6-乙酰基硫代己酸
CAS Number
80441-57-2
MDL Number
MFCD03427073
PubChem SID
24878832
162243571
PubChem CID
4604910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
545554 external link Add to cart Please log in.
Data Source Data ID
PubChem 4604910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4254417  H Acceptors
H Donor LogD (pH = 5.5) 0.3580377 
LogD (pH = 7.4) -1.4020654  Log P 1.4661945 
Molar Refractivity 48.4987 cm3 Polarizability 19.192755 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.144 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.491(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3COS(CH2)5CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545554 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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