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693-71-0 molecular structure
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(13E)-octadec-13-enoic acid

ChemBase ID: 131248
Molecular Formular: C18H34O2
Molecular Mass: 282.46136
Monoisotopic Mass: 282.25588033
SMILES and InChIs

SMILES:
CCCC/C=C/CCCCCCCCCCCC(=O)O
Canonical SMILES:
CCCC/C=C/CCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+
InChIKey:
BDLLSHRIFPDGQB-AATRIKPKSA-N

Cite this record

CBID:131248 http://www.chembase.cn/molecule-131248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(13E)-octadec-13-enoic acid
IUPAC Traditional name
(13E)-octadec-13-enoic acid
Synonyms
trans-13-Octadecenoic acid
CAS Number
693-71-0
MDL Number
MFCD00213814
PubChem SID
162225526
24897956
PubChem CID
6161490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O1883 external link Add to cart Please log in.
Data Source Data ID
PubChem 6161490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.127993 
LogD (pH = 7.4) 4.368858  Log P 6.783798 
Molar Refractivity 87.4022 cm3 Polarizability 34.16541 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% (GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O1883 external link
包装
Sealed ampule under argon.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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