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6672-30-6 molecular structure
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(3R)-3-methylcyclopentan-1-one

ChemBase ID: 150114
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C[C@@H]1CCC(=O)C1
Canonical SMILES:
C[C@@H]1CCC(=O)C1
InChI:
InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/t5-/m1/s1
InChIKey:
AOKRXIIIYJGNNU-RXMQYKEDSA-N

Cite this record

CBID:150114 http://www.chembase.cn/molecule-150114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-methylcyclopentan-1-one
IUPAC Traditional name
(3R)-3-methylcyclopentan-1-one
Synonyms
(R)-(+)-3-Methylcyclopentanone
(R)-(+)-3-甲基环戊酮
CAS Number
6672-30-6
EC Number
229-711-6
MDL Number
MFCD00064147
PubChem SID
162244276
24896891
PubChem CID
637894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M39709 external link Add to cart Please log in.
Data Source Data ID
PubChem 637894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3306447  LogD (pH = 7.4) 1.3306447 
Log P 1.3306447  Molar Refractivity 28.195 cm3
Polarizability 11.123001 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
143-144 °C(lit.) expand Show data source
Flash Point
37 °C expand Show data source
98.6 °F expand Show data source
Density
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.434(lit.) expand Show data source
Optical Rotation
[α]23/D +148°, c = 4.5 in methanol expand Show data source
UN Number
1224 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16-29-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 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
RID/ADR
UN 1224 3/PG 3 expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3C5H7(=O) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M39709 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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