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5503-12-8 molecular structure
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(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

ChemBase ID: 134476
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
CC(=C)[C@@H]1CCC(=CC1)C=O
Canonical SMILES:
O=CC1=CC[C@@H](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/t10-/m0/s1
InChIKey:
RUMOYJJNUMEFDD-JTQLQIEISA-N

Cite this record

CBID:134476 http://www.chembase.cn/molecule-134476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
IUPAC Traditional name
(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
Synonyms
(4R)-4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
(+)-Perillaldehyde
(R)-(+)-Perillaldehyde
(R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
(R)-Perillaldehyde
(R)-p-Mentha-1,8-dien-7-al
(R)-4-Isopropenylcyclohexene-1-carboxaldehyde
(+)-Perillaaldehyde
(R)-1,8-对孟二烯-7-醛
(R)-4-异丙烯基环己-1-烯-1-醛
(+)-紫苏醛
CAS Number
5503-12-8
MDL Number
MFCD00067159
Beilstein Number
2413108
PubChem SID
24887183
162228752
PubChem CID
1548901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1548901 external link

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 Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Density
0.966 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.505 expand Show data source
Optical Rotation
[α]20/D +136.0±2°, c = 10% in ethanol expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H14O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 77301 external link
Other Notes
Highly purified (+)-perillaaldehyde useful as chiral building block1,2,3
Toronto Research Chemicals - P287400 external link
An additive which contributes spiciness to foods. This compound is also often used as a regent in the preparation of its reduced alcohol, a compound commonly used in perfumery.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hardcastle, I., et al.: Biochem. Pharmacol., 57, 801 (1999)
  • • Mookdasanit, J., et al.: Food Sci. Technol. Res., 8, 367 (1999)
  • • Jang, Y., et al.: J. Agric. Food Chem., 53, 7892 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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