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146502-80-9 molecular structure
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(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate

ChemBase ID: 149161
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C
Canonical SMILES:
C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C
InChI:
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m0/s1
InChIKey:
XHXUANMFYXWVNG-MVWJERBFSA-N

Cite this record

CBID:149161 http://www.chembase.cn/molecule-149161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
IUPAC Traditional name
(1R,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate
Synonyms
(1R,2R,5S)-(-)-Neomenthyl acetate
(-)-(1R,2R,5S)-Neomenthyl acetate
(1R)-(-)-Neomenthyl acetate
(1R,2R,5S)-(-)-乙酸新薄荷
(-)-(1R,2R,5S)-新薄荷基乙酸酯
(1R)-(-)-乙酸新薄荷
CAS Number
146502-80-9
MDL Number
MFCD00062976
Beilstein Number
1909420
PubChem SID
162243329
24869643
24866334
PubChem CID
6432249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6432249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1053987  LogD (pH = 7.4) 3.1053987 
Log P 3.1053987  Molar Refractivity 56.5968 cm3
Polarizability 22.865665 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-38 °C(lit.) expand Show data source
Boiling Point
81 °C/3 mmHg(lit.) expand Show data source
Flash Point
32 °C expand Show data source
89.6 °F expand Show data source
Density
0.912 g/mL at 25 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -48.0±1°, c = 8% in benzene expand Show data source
[α]20/D -48°, c = 8 in benzene expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1325 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
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥99.0% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Grade
puriss. p.a. expand Show data source
terpene standard for GC expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C12H22O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 420387 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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