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18448-47-0 molecular structure
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methyl cyclohex-1-ene-1-carboxylate

ChemBase ID: 92324
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
O=C(C1=CCCCC1)OC
Canonical SMILES:
COC(=O)C1=CCCCC1
InChI:
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKey:
KXPWRCPEMHIZGU-UHFFFAOYSA-N

Cite this record

CBID:92324 http://www.chembase.cn/molecule-92324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl cyclohex-1-ene-1-carboxylate
IUPAC Traditional name
methyl cyclohex-1-ene-1-carboxylate
Synonyms
Methyl 1-cyclohexene-1-carboxylate
1-Cyclohexene-1-carboxylic acid methyl ester
Methyl cyclohex-1-ene-1-carboxylate
1-环己烯-1-羧酸甲酯
1-环己烯-1-甲酸甲酯
CAS Number
18448-47-0
EC Number
242-331-5
MDL Number
MFCD00001544
Beilstein Number
1071971
PubChem SID
162079022
24853885
PubChem CID
87647

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1197715  LogD (pH = 7.4) 2.1197715 
Log P 2.1197715  Molar Refractivity 39.4909 cm3
Polarizability 15.260673 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)
Boiling Point
190-192 °C expand Show data source
190-192°C expand Show data source
58-60 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
73°C(165°F) expand Show data source
Density
1.028 g/mL at 20 °C(lit.) expand Show data source
1.030 expand Show data source
Refractive Index
1.4770 expand Show data source
n20/D 1.477 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
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H9CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232181 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 29253 external link
Other Notes
Starting compound in a new unusually flexible scheme for annulation to form fused cyclohexenone units1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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