UCSF

ZINC03860577

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 2-Isopropyl-5-methylcyclohexanone 2-Isopropyl-5-methylcyclohexanone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 10458-14-7 , 1196-31-2 , 14073-97-3 , 16883-45-7 , 188002-55-3 , 3391-87-5 , 344294-15-1 , 412324-05-1 , 491-07-6 , 89-80-5 , [10458-14-7] , [14073-97-3]

Other Names:

(+)-isomenthone

(+)-Isomenthone; 1196-31-2; C11952

(+)-isomenthone; CPD-4943

(-)-Menthone

(-)-Menthone [14073-97-3]; (p-Menthan-3-one)

(-)-MENTHONE; [14073-97-3]

(1)-Isomenthone; 1-Methyl-4-isopropyl-3-cyclohexanone, cis-; 2-Isopropyl-5-methyl-cyclohexanone; 5-Methyl-2-(1-methylethyl)cyclohexanone; BRN 3195564; Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-; Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (Z

(1R,4R)-p-menthan-3-one; (2R,5R)-2-isopropyl-5-methylcyclohexanone; (2R,5R)-isomenthone; (2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone; d-isomenthone

(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one

(R)-Menthone

1-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)- (9CI)

1-Cyclohexen-1-ol, 5-methyl-2-(1-methylethyl)- (9CI)

2-isopropyl-5-methylcyclohexanone;5-methyl-2-(1-methylethyl)cyclohexanone;5-methyl-2-(isopropyl)cyclohexanone;5-methyl-2-propan-2-ylcyclohexan-1-one;p-menthan-3-one;p-Menthan-3-one, dl-

299

5-methyl-2-(propan-2-yl)cyclohexanone

l-Menthone

CHEBI:18459; CHEBI:29453

CHEBI:25188; CHEBI:36497

Cyclohexane, 1-methyl-4-(1-methylethyl)-, didehydro monohydroxy deriv.; LS-89523; Terpinenol; p-Menthenol

Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R)- (9CI)

Cyclohexanone,5-methyl-2-(1-methylethyl)-,(2R,5S)-

ISOMENTHONE

L-MENTHONE

LS-89510

Menthone

Menthone, 98%, mixture of isomers

Menthone, 99%+

Menthone, mixture of isomers

Menthone, mixture of isomers, 98%

MFCD00001634

MFCD00011778

MFCD00062998

MFCD24687888

p-menthan-3-one

Tetramethylammonium borohydride

Tetramethylammonium borohydride, 95%

Tetramethylammonium tetrahydridoborate

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 6.28 -4.13 0 1 0 17 154.253 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.318 Bitter DB
Mp [°C] 6 Acros Organics
MP 6 °C Indofine
BP [°C] 207 Acros Organics
BP 88 / 15 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Melting_Point >250? dec. Alfa-Aesar
Melting_Point >250° dec. Alfa-Aesar
Boiling_Point ca 207? Alfa-Aesar
Boiling_Point ca 207° Alfa-Aesar
PUBCHEM_PATENT_ID EP0281242A1; EP0281242B1; US4997845; US6043370; USPP8645; WO1997011106A1 IBM Patent Data
H phrase H412: Harmful to aquatic life with long lasting effects Acros Organics
Target NF-kappa-B inhibitor alpha(P25963)&Transcription factor p65(Q04206)&Prostaglandin G/H synthase 2(P35354) Herbal Ingredients Targets
P phrase P273: Avoid release to the environment Acros Organics
UniProt Database Links PULR_MENPI ChEBI
R phrase R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.