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3079-30-9 molecular structure
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1-methanesulfinyldodecane

ChemBase ID: 142358
Molecular Formular: C13H28OS
Molecular Mass: 232.42582
Monoisotopic Mass: 232.18608652
SMILES and InChIs

SMILES:
CCCCCCCCCCCCS(=O)C
Canonical SMILES:
CCCCCCCCCCCCS(=O)C
InChI:
InChI=1S/C13H28OS/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14/h3-13H2,1-2H3
InChIKey:
CJPDBKNETSCHCH-UHFFFAOYSA-N

Cite this record

CBID:142358 http://www.chembase.cn/molecule-142358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfinyldodecane
IUPAC Traditional name
1-methanesulfinyldodecane
Synonyms
Dodecyl methyl sulfoxide
十二烷基甲基亚砜
CAS Number
3079-30-9
EC Number
221-369-6
MDL Number
MFCD02326311
PubChem SID
24883126
162236588
PubChem CID
18319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
641588 external link Add to cart Please log in.
Data Source Data ID
PubChem 18319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6247718  LogD (pH = 7.4) 3.6247718 
Log P 3.6247718  Molar Refractivity 71.3792 cm3
Polarizability 28.30489 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-63 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H28OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 641588 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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