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92168-98-4 molecular structure
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11-methyldodecanal

ChemBase ID: 173602
Molecular Formular: C13H26O
Molecular Mass: 198.34494
Monoisotopic Mass: 198.19836545
SMILES and InChIs

SMILES:
C(CCCCCCCCCC=O)(C)C
Canonical SMILES:
O=CCCCCCCCCCC(C)C
InChI:
InChI=1S/C13H26O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h12-13H,3-11H2,1-2H3
InChIKey:
OUFCBJZGDJFSIK-UHFFFAOYSA-N

Cite this record

CBID:173602 http://www.chembase.cn/molecule-173602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-methyldodecanal
IUPAC Traditional name
11-methyldodecanal
Synonyms
11-Methyldodecanal
CAS Number
92168-98-4
PubChem SID
164229512
PubChem CID
3085519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M303780 external link Add to cart
PubChem 3085519 external link
Data Source Data ID Price
TRC
M303780 external link Add to cart Please log in.
Data Source Data ID
PubChem 3085519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.555514  H Acceptors
H Donor LogD (pH = 5.5) 4.606711 
LogD (pH = 7.4) 4.606711  Log P 4.606711 
Molar Refractivity 62.3028 cm3 Polarizability 24.77089 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M303780 external link
11-Methyldodecanal is an intermediate used in the synthesis of biological active sulfonolipids such as: Flavocristamide A, Sulfobacin B and Sulfobacin A (Flavocristamide B).

REFERENCES

REFERENCES

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  • • Takuma, S., et al.: Chem. Pharm. Bull., 30, 3147 (1982)
  • • Kamiyama, T., et al.: J. Antibiot., 48, 924 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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