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693-72-1 molecular structure
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octadec-11-enoic acid

ChemBase ID: 102836
Molecular Formular: C18H34O2
Molecular Mass: 282.46136
Monoisotopic Mass: 282.25588033
SMILES and InChIs

SMILES:
CCCCCC/C=C/CCCCCCCCCC(=O)O
Canonical SMILES:
CCCCCC/C=C/CCCCCCCCCC(=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/h7-8H,2-6,9-17H2,1H3,(H,19,20)
InChIKey:
UWHZIFQPPBDJPM-UHFFFAOYSA-N

Cite this record

CBID:102836 http://www.chembase.cn/molecule-102836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadec-11-enoic acid
(11E)-octadec-11-enoic acid
IUPAC Traditional name
vaccenic acid
trans-vaccenic acid
Synonyms
11-cis-Octadecenoic acid
cis-VACCENIC ACID
11-trans-Octadecenoic acid
trans-VACCENIC ACID
11-trans-Octadecenoic acid
trans-11-Octadecenoic acid
trans-Vaccenic acid
Vaccenic acid
CAS Number
693-72-1
506-17-2
EC Number
211-758-9
MDL Number
MFCD00002734
PubChem SID
162090342
24900711
PubChem CID
5281127
CHEBI ID
28727
Chemspider ID
4444571
Wikipedia Title
Vaccenic_acid

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.9 g/ml expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 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% expand Show data source
≥99% (capillary GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152184 external link
Crystalline
Purity: ~99%
MP Biomedicals - 02103223 external link
Purity: ~99%
Liquid
1 ml = approx. 0.9 g
Sigma Aldrich - V1131 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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