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3391-90-0 molecular structure
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(5S)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

ChemBase ID: 151925
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C[C@H]1CCC(=C(C)C)C(=O)C1
Canonical SMILES:
C[C@H]1CCC(=C(C)C)C(=O)C1
InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKey:
NZGWDASTMWDZIW-QMMMGPOBSA-N

Cite this record

CBID:151925 http://www.chembase.cn/molecule-151925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one
IUPAC Traditional name
(5S)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one
Synonyms
(-)-Pulegone
(-)-Pulegone
(S)-p-Menth-4(8)-en-3-one
(S)-2-Isopropylidene-5-methylcyclohexanone
(S)-(-)-Pulegone
(-)-蒲勒酮
(-)-蒲勒酮
(S)-(-)-长叶薄荷酮
(S)-2-异亚丙基-5-甲基环己酮
(S)-(-)-蒲勒酮
CAS Number
3391-90-0
MDL Number
MFCD00142347
Beilstein Number
2040703
PubChem SID
24887990
24859753
162246071
PubChem CID
638012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 638012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8565173  LogD (pH = 7.4) 2.8565173 
Log P 2.8565173  Molar Refractivity 47.1294 cm3
Polarizability 18.259748 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)
Boiling Point
223-224 °C expand Show data source
223-224 °C(lit.) expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Density
0.936 g/mL at 20 °C(lit.) expand Show data source
0.937 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.487 expand Show data source
n20/D 1.488(lit.) expand Show data source
Optical Rotation
[α]20/D -22±0.5° expand Show data source
[α]20/D -22°, neat expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Optical Purity
enantiomeric ratio: ≥98.5:1.5 (GC) expand Show data source
Empirical Formula (Hill Notation)
C10H16O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328847 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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