CAS 7235-40-7|β-Carotene|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]|1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene|...

General Information

Structure

Molecular Formula

C₁₈H₂₈

Molecular Mass

244.41492

Exact Mass

244.2191009

Charge

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

Canonic Smiles

CC/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C

Isomeric Smiles

CC/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

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

Polarizability

32.33295

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

β-Carotene1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethylcyclohexene]Beta-CaroteneBetacaroteneFood Orange 5

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

Names and Identifiers

Registration numbers

ATC CODE

CAS Number

CHEBI ID

Wikipedia Title

CHEMBL

Chemspider ID

PubChem CID

Unique Ingredient Identifier

01YAE03M7J

PubChem SID

162220464

Registration numbers

Properties

Physical Property

Boiling Point

633 - 677°C (at 760 Torr)

Partition Coefficient

14.764

Flash Point

103 °C

Density

0.94(6) g cm^-3

Apperance

Dark orange crystals

Melting Point

180 - 182°C

Safety Information

NFPA704

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Beta-Carotene

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• ATC CODE

• CAS Number

• CHEBI ID

• Wikipedia Title

• CHEMBL

• Chemspider ID

• PubChem CID

• Unique Ingredient Identifier

• PubChem SID

Registration numbers

Properties

• Physical Property

• Safety Information

• Wikipedia

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:126123