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27876-94-4 molecular structure
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2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

ChemBase ID: 104605
Molecular Formular: C20H24O4
Molecular Mass: 328.40216
Monoisotopic Mass: 328.16745925
SMILES and InChIs

SMILES:
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O)/C=C/C=C(\C)/C(=O)O
Canonical SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
InChI:
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)
InChIKey:
PANKHBYNKQNAHN-UHFFFAOYSA-N

Cite this record

CBID:104605 http://www.chembase.cn/molecule-104605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
IUPAC Traditional name
crocetin
Synonyms
Natural Yellow 6
SAFFRON
8,8'-Diapocarotenedioic acid
2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedoic acid
CROCETIN
CAS Number
27876-94-4
42553-65-1
EC Number
255-881-6
248-708-0
Beilstein Number
1715455
PubChem SID
162091774
PubChem CID
5281232
CHEBI ID
3918
CHEMBL
464792
Chemspider ID
4444644
KEGG ID
C08588
MeSH Name
crocetin
Unique Ingredient Identifier
20TC155L9C
Wikipedia Title
Crocetin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6451793  H Acceptors
H Donor LogD (pH = 5.5) 3.079535 
LogD (pH = 7.4) -0.44036222  Log P 4.400203 
Molar Refractivity 103.7968 cm3 Polarizability 36.896484 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Red crystals expand Show data source
Melting Point
258-259°C expand Show data source
285°C expand Show data source
Partition Coefficient
4.312 expand Show data source
pKa
4.39 expand Show data source
Storage Condition
0°C expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
HL7380000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02193543 external link
From Gardenia jasminoides ellis
Free Acid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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