Apocarotenoids

3-Oxo-alpha-ionol

PHY-NP-16311 · Natural product research catalog

Catalog number	PHY-NP-16311
CAS number	896107-70-3
Molecular formula	C₁₃H₂₀O₂
Molecular weight	208.301 g/mol
Chemical class	Apocarotenoids
Main reported source	Vitis vinifera
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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5 mg	Request quote	To be confirmed	Confirm in quotation
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20 mg	Request quote	To be confirmed	Confirm in quotation
50 mg	Request quote	To be confirmed	Confirm in quotation
100 mg	Request quote	To be confirmed	Confirm in quotation

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3-Oxo-alpha-ionol is listed in the Apocarotenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

IUPAC name	4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILES	CC1=CC(=O)CC(C1/C=C/C(C)O)(C)C
InChIKey	MDCGEAGEQVMWPE-AATRIKPKSA-N
Subclass / scaffold	Apocarotenoids(ε-)
PubChem CID	5370052

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	1
Aromatic rings	0
Fraction Csp³	0.615
Synthetic accessibility score	3.98
QED score	0.708
Lipinski rule violations	0
NPClassifier pathway	Terpenoids
NPClassifier superclass	Apocarotenoids
NPClassifier class	Apocarotenoids(ε-)
Parent SMILES	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O
Parent formula	C₁₃H₂₀O₂
Parent molecular weight	208.301
Specified stereocenters	0
Unspecified stereocenters	2

Main reported source	Vitis vinifera
Reported source families	Solanaceae; Rosaceae; Caryophyllaceae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS / Wikidata species	Vitis vinifera[2]; Drymaria cordata[1]; Drymaria diandra[1]; Nicotiana acuminata[1]; Nicotiana alata[1]; Nicotiana repanda[1]; Nicotiana rustica[1]; Nicotiana tabacum[1]; Prunus armeniaca[1]; Prunus persica[1]; Prunus spinosa[1]; tomato[1]
All reported source families	Solanaceae[6]; Rosaceae[3]; Caryophyllaceae[2]; Vitaceae[1]
LOTUS species records	12
LOTUS reference records	7
COCONUT occurrence records	Drymaria cordata; Drymaria diandra; Nicotiana acuminata; Nicotiana alata; Nicotiana repanda; Nicotiana rustica; Nicotiana tabacum; Prunus armeniaca; Prunus persica; Prunus spinosa; Vitis vinifera; tomato
COCONUT organism records	12
COCONUT identifier	CNP0167581.4

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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