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21382-25-2 molecular structure
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(6Z)-8-methylnon-6-enoic acid

ChemBase ID: 101632
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
C(=O)(O)CCCC/C=C\C(C)C
Canonical SMILES:
OC(=O)CCCC/C=C\C(C)C
InChI:
InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5-
InChIKey:
OCALSPDXYQHUHA-ALCCZGGFSA-N

Cite this record

CBID:101632 http://www.chembase.cn/molecule-101632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6Z)-8-methylnon-6-enoic acid
IUPAC Traditional name
(6Z)-8-methylnon-6-enoic acid
Synonyms
(Z)-8-methylnon-6-enoic acid
(6Z)-8-Methyl-6-nonenoic Acid (up to 10% trans isomer)
(Z)-8-Methyl-6-Nonenoic Acid
8-Methyl-cis-6-nonenoic Acid
cis-8-Methyl-6-nonenoic Acid
CAS Number
21382-25-2
31467-60-4
MDL Number
MFCD00203854
PubChem SID
162089168
PubChem CID
5709062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5709062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.193366  H Acceptors
H Donor LogD (pH = 5.5) 2.5890942 
LogD (pH = 7.4) 0.8805508  Log P 3.0696995 
Molar Refractivity 50.5418 cm3 Polarizability 19.414877 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326245 external link
Used in the synthesis of Capsaicin analogues, useful for their anti-tumor activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fusco, B., et al.: Drugs, 53, 909 (1997)
  • • Buisman, G., et al.: Biotechnol. Lett., 20, 131 (1997)
  • • Kobata, K., et al.: Bios. Biotechnol. Biochem., 66, 319 (1997)
  • • Aluru, M., et al.: J. Exp. Bot., 54, 1655 (1997)
  • • ; Wang, W. et al.: Gaodeng Xuexiao Huaxue X
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PATENTS

PATENTS

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INTERNET

INTERNET

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