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2111-75-3 molecular structure
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4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

ChemBase ID: 128882
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
O=CC1=CCC(C(=C)C)CC1
Canonical SMILES:
O=CC1=CCC(CC1)C(=C)C
InChI:
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
InChIKey:
RUMOYJJNUMEFDD-UHFFFAOYSA-N

Cite this record

CBID:128882 http://www.chembase.cn/molecule-128882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
IUPAC Traditional name
(-)-perillaldehyde
Synonyms
Perilla aldehyde
4-Mentha-1,8-dien-7-al
Perillaldehyde
CAS Number
2111-75-3
PubChem SID
162223185
PubChem CID
16441
CHEBI ID
15421
CHEMBL
469537
Chemspider ID
15589
KEGG ID
C02576
Unique Ingredient Identifier
6EQL0XA86G
Wikipedia Title
Perillaldehyde

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.252889  LogD (pH = 7.4) 2.252889 
Log P 2.252889  Molar Refractivity 47.2721 cm3
Polarizability 18.023672 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Colorless liquid expand Show data source
Boiling Point
237 °C (745 mmHg) expand Show data source
Density
0.953 g/mL (20 °C) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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