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432-24-6 molecular structure
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2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde

ChemBase ID: 165169
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C1CC=C(C(C1(C)C)C=O)C
Canonical SMILES:
O=CC1C(=CCCC1(C)C)C
InChI:
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
InChIKey:
ZVZRJSHOOULAGB-UHFFFAOYSA-N

Cite this record

CBID:165169 http://www.chembase.cn/molecule-165169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
IUPAC Traditional name
2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Synonyms
2,6,6-Trimethyl-cyclohex-2-enecarbaldehyde
α-Cyclocitral
CAS Number
432-24-6
PubChem SID
162259302
PubChem CID
94143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C987820 external link Add to cart
PubChem 94143 external link
Data Source Data ID Price
TRC
C987820 external link Add to cart Please log in.
Data Source Data ID
PubChem 94143 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.44796  H Acceptors
H Donor LogD (pH = 5.5) 2.200046 
LogD (pH = 7.4) 2.200046  Log P 2.200046 
Molar Refractivity 47.3428 cm3 Polarizability 18.259748 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Boiling Point
78-81°C/5.4Torr expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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