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97-42-7 molecular structure
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(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

ChemBase ID: 111935
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
O=C(OC1C(=CC[C@@H](C(=C)C)C1)C)C
Canonical SMILES:
CC(=O)OC1C[C@@H](CC=C1C)C(=C)C
InChI:
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12?/m1/s1
InChIKey:
YTHRBOFHFYZBRJ-JHJMLUEUSA-N

Cite this record

CBID:111935 http://www.chembase.cn/molecule-111935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
IUPAC Traditional name
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
Synonyms
L-CARVYL ACETATE
CAS Number
97-42-7
EC Number
202-580-2
PubChem SID
162098152
PubChem CID
11964245

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05221785 external link Add to cart Please log in.
Data Source Data ID
PubChem 11964245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.430127  LogD (pH = 7.4) 2.430127 
Log P 2.430127  Molar Refractivity 57.1473 cm3
Polarizability 22.385462 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
OS8500000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221785 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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