CAS 79-78-7|1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one|1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one|1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one|α-烯丙基紫罗兰...

General Information

Structure

Molecular Formula

C₁₆H₂₄O

Molecular Mass

232.36116

Exact Mass

232.18271539

Charge

InChI

InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3

InChIKey

FXCYGAGBPZQRJE-UHFFFAOYSA-N

Canonic Smiles

C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C

Isomeric Smiles

O=C(/C=C/C1C(=CCCC1(C)C)C)CCC=C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.6049666

LogD (pH = 7.4)

4.6049666

Log P

4.6049666

Molar Refractivity

75.9617

Polarizability

28.8686

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-oneALLYL IONONEα-烯丙基紫罗兰酮(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-oneAllyl-α-ionone

IUPAC name

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

IUPAC Traditional name

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

MDL Number

PubChem SID

EC Number

FEMA ID

Flavis Number

Council of Europe Number

2040

Registration numbers

Properties

Product Information

Certificate of Analysis

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Empirical Formula (Hill Notation)

C16H24O

Grade

Halal

Kosher

Impurities

13% allyl β-ionone.

Purity

≥65%

Classification

Derivatives & analogs of Natural Compounds

Safety Information

Physical Property

Boiling Point

102-104 °C/0.2 mmHg(lit.)

Flash Point

>113 °C

>235.4 °F

Density

0.928 g/mL at 25 °C(lit.)

Refractive Index

n20/D 1.505(lit.)

Organoleptic

woody; fruity; spicy; floral; meaty

Pharmacology Properties

Allergens

no known allergens

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05213396

MP Biomedicals Rare Chemical collection

Sigma Aldrich

W203300

Packaging
Packaged in glass bottles

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-oneALLYL IONONEα-烯丙基紫罗兰酮(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-oneAllyl-α-ionone

IUPAC name

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

IUPAC Traditional name

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

Registration numbers

CAS Number

79-78-7

PubChem CID

5365976

MDL Number

MFCD00052729

PubChem SID