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54397-84-1 molecular structure
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(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

ChemBase ID: 133181
Molecular Formular: C17H28O3
Molecular Mass: 280.40242
Monoisotopic Mass: 280.20384476
SMILES and InChIs

SMILES:
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
Canonical SMILES:
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
InChI:
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKey:
KUKJHGXXZWHSBG-WBGSEQOASA-N

Cite this record

CBID:133181 http://www.chembase.cn/molecule-133181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
IUPAC Traditional name
12-HHTrE
Synonyms
12(S)-HHT
12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid
CAS Number
54397-84-1
MDL Number
MFCD00057833
PubChem SID
162227458
24895472
PubChem CID
5283141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H1640 external link Add to cart Please log in.
Data Source Data ID
PubChem 5283141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.889631  H Acceptors
H Donor LogD (pH = 5.5) 3.679468 
LogD (pH = 7.4) 1.9125578  Log P 4.3845754 
Molar Refractivity 86.5499 cm3 Polarizability 32.44671 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
ethanol solution expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 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
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% (HPLC) expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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