Home > Compound List > Compound details
25103-09-7 molecular structure
click picture or here to close

6-methylheptyl 2-sulfanylacetate

ChemBase ID: 107013
Molecular Formular: C10H20O2S
Molecular Mass: 204.3296
Monoisotopic Mass: 204.11840088
SMILES and InChIs

SMILES:
CC(C)CCCCCOC(=O)CS
Canonical SMILES:
SCC(=O)OCCCCCC(C)C
InChI:
InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
InChIKey:
RZBBHEJLECUBJT-UHFFFAOYSA-N

Cite this record

CBID:107013 http://www.chembase.cn/molecule-107013.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylheptyl 2-sulfanylacetate
IUPAC Traditional name
isooctyl thioglycolate
Synonyms
ISOOCTYL THIOGLYCOLATE
CAS Number
25103-09-7
EC Number
246-613-9
PubChem SID
162092935
PubChem CID
34306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05202234 external link Add to cart Please log in.
Data Source Data ID
PubChem 34306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.32802  H Acceptors
H Donor LogD (pH = 5.5) 3.093678 
LogD (pH = 7.4) 3.0890107  Log P 3.0937378 
Molar Refractivity 57.4672 cm3 Polarizability 22.970575 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
< 31°C expand Show data source
Density
0.976 g/ml expand Show data source
RTECS
AI7300000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle