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2774-87-0 molecular structure
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(6Z)-octadec-6-en-1-ol

ChemBase ID: 132658
Molecular Formular: C18H36O
Molecular Mass: 268.47784
Monoisotopic Mass: 268.27661577
SMILES and InChIs

SMILES:
CCCCCCCCCCC/C=C\CCCCCO
Canonical SMILES:
CCCCCCCCCCC/C=C\CCCCCO
InChI:
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-13,19H,2-11,14-18H2,1H3/b13-12-
InChIKey:
TVPWKOCQOFBNML-SEYXRHQNSA-N

Cite this record

CBID:132658 http://www.chembase.cn/molecule-132658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6Z)-octadec-6-en-1-ol
IUPAC Traditional name
(6Z)-octadec-6-en-1-ol
Synonyms
cis-6-Octadecen-1-ol
Petroselinyl alcohol
CAS Number
2774-87-0
MDL Number
MFCD00056664
PubChem SID
162226935
24898208
PubChem CID
9856654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P1510 external link Add to cart Please log in.
Data Source Data ID
PubChem 9856654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843937  H Acceptors
H Donor LogD (pH = 5.5) 6.6673617 
LogD (pH = 7.4) 6.6673617  Log P 6.6673617 
Molar Refractivity 87.6655 cm3 Polarizability 34.321606 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
liquid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P1510 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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