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23635-14-5 molecular structure
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(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

ChemBase ID: 149701
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
CC(=C)[C@H]1CCC(=CC1)C(=O)O
Canonical SMILES:
CC(=C)[C@H]1CCC(=CC1)C(=O)O
InChI:
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1
InChIKey:
CDSMSBUVCWHORP-MRVPVSSYSA-N

Cite this record

CBID:149701 http://www.chembase.cn/molecule-149701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
IUPAC Traditional name
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
Synonyms
4-Isopropenylcyclohexene-1-carboxylic acid
(S)-(-)-Perillic acid
4-异丙烯基环己烯-1-羧酸
(S)-(-)-紫苏酸
CAS Number
23635-14-5
MDL Number
MFCD00062539
PubChem SID
162243863
24853062
PubChem CID
2724160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
218359 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9914436  H Acceptors
H Donor LogD (pH = 5.5) 1.7860719 
LogD (pH = 7.4) 0.03294759  Log P 2.4115052 
Molar Refractivity 48.1975 cm3 Polarizability 18.445261 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-131 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -102°, c = 2 in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 218359 external link
Biochem/physiol Actions
Interferes with activity of p21ras and other small G proteins by inhibiting post-translational cysteine isoprenylation.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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