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7235-40-7 molecular structure
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1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene

ChemBase ID: 126123
Molecular Formular: C18H28
Molecular Mass: 244.41492
Monoisotopic Mass: 244.2191009
SMILES and InChIs

SMILES:
CC/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Canonical SMILES:
CC/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
InChI:
InChI=1S/C18H28/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h7-8,10,12-13H,6,9,11,14H2,1-5H3
InChIKey:
KBOJMOXVQVJSGV-UHFFFAOYSA-N

Cite this record

CBID:126123 http://www.chembase.cn/molecule-126123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene
IUPAC Traditional name
1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene
Synonyms
Betacarotene
β-Carotene
Food Orange 5
1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethylcyclohexene]
Beta-Carotene
CAS Number
7235-40-7
PubChem SID
162220464
PubChem CID
57495262
573
CHEBI ID
17579
ATC CODE
D02BB01
A11CA02
CHEMBL
1293
Chemspider ID
4444129
Unique Ingredient Identifier
01YAE03M7J
Wikipedia Title
Beta-Carotene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.648856  LogD (pH = 7.4) 5.648856 
Log P 5.648856  Molar Refractivity 86.1491 cm3
Polarizability 32.33295 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Dark orange crystals expand Show data source
Melting Point
180 - 182°C expand Show data source
Boiling Point
633 - 677°C (at 760 Torr) expand Show data source
Flash Point
103 °C expand Show data source
Density
0.94(6) g cm-3 expand Show data source
Partition Coefficient
14.764 expand Show data source
NFPA704
NFPA 704 diagram
1
0
0
expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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