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33744-74-0 molecular structure
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2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)benzoic acid

ChemBase ID: 151816
Molecular Formular: C18H24O4
Molecular Mass: 304.38076
Monoisotopic Mass: 304.16745925
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1C(=O)O)C(C)C
Canonical SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1C(=O)O)C(C)C
InChI:
InChI=1S/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13+,16-/m1/s1
InChIKey:
LJFJPDHXAWVDSA-DVOMOZLQSA-N

Cite this record

CBID:151816 http://www.chembase.cn/molecule-151816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)benzoic acid
IUPAC Traditional name
2-({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}carbonyl)benzoic acid
Synonyms
(-)-mono-(1R)-Menthyl phthalate
(-)-单-(1R)-邻苯二甲酸薄荷酯
CAS Number
33744-74-0
MDL Number
MFCD00077849
Beilstein Number
3210525
PubChem SID
162245962
24868407
24887534
PubChem CID
643220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 643220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0837572  H Acceptors
H Donor LogD (pH = 5.5) 2.4314868 
LogD (pH = 7.4) 1.3533926  Log P 4.817156 
Molar Refractivity 84.5235 cm3 Polarizability 32.923424 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-108 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -93±3°, c = 5% in chloroform expand Show data source
[α]20/D -95°, c = 5 in chloroform 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C18H24O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448443 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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