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145544-91-8 molecular structure
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(3R,4R)-3-hydroxy-4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde

ChemBase ID: 304956
Molecular Formular: C10H16O2
Molecular Mass: 168.23284
Monoisotopic Mass: 168.11502975
SMILES and InChIs

SMILES:
C1C[C@@H]([C@H](C=C1C=O)O)C(C)C
Canonical SMILES:
O=CC1=C[C@@H]([C@H](CC1)C(C)C)O
InChI:
InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1
InChIKey:
ZPACRXLIAKZISA-ZJUUUORDSA-N

Cite this record

CBID:304956 http://www.chembase.cn/molecule-304956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-3-hydroxy-4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
IUPAC Traditional name
(3R,4R)-3-hydroxy-4-isopropylcyclohex-1-ene-1-carbaldehyde
Synonyms
3-Hydroxy-p-menth-1-en-7-al
Eucamalol
CAS Number
145544-91-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01312
Data Source Data ID Price
BioBioPha
BBP01312 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.51836  H Acceptors
H Donor LogD (pH = 5.5) 1.4476775 
LogD (pH = 7.4) 1.4476775  Log P 1.4476775 
Molar Refractivity 48.9331 cm3 Polarizability 18.868357 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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