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105-60-2 molecular structure
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azepan-2-one

ChemBase ID: 88797
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
N1CCCCCC1=O
Canonical SMILES:
O=C1CCCCCN1
InChI:
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKey:
JBKVHLHDHHXQEQ-UHFFFAOYSA-N

Cite this record

CBID:88797 http://www.chembase.cn/molecule-88797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azepan-2-one
IUPAC Traditional name
caprolactam
Synonyms
Caprolactam
Azepan-2-one 99%
Hexahydro-2H-azepine-2-one
6-Hexanolactam
epsilon-Caprolactam
epsilon-Caprolactam
Aza-2-cycloheptanone
ε-Caprolactam
azepan-2-one
epsilon-CAPROLACTAM
2-Oxohexamethyleneimine
ε-CAPROLACTAM
2-Azacycloheptanonm
Capron PK4, Cyclohexanone iso-oximm
Extrom 6m
Hexahydro-2-azepinonm
Hexahydro-2H-azepin-2-one (9CIm
Hexanolactame
Caprolactam
ε-Caprolactam
1-Aza-2-cycloheptanonm
己内酰胺
2-酮基六亚基亚胺
环己酮异肟
ε-己内酰胺
CAS Number
105-60-2
EC Number
203-313-2
MDL Number
MFCD00006936
Beilstein Number
106934
Merck Index
141761
PubChem SID
24901987
24854422
24892472
24852860
162075703
PubChem CID
7768
CHEBI ID
28579
CHEMBL
276218
Chemspider ID
7480
FEMA ID
4235
KEGG ID
C06593
Unique Ingredient Identifier
6879X594Z8
Wikipedia Title
Caprolactam
Flavis Number
16.052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.991655  H Acceptors
H Donor LogD (pH = 5.5) 0.309528 
LogD (pH = 7.4) 0.30952802  Log P 0.30952802 
Molar Refractivity 31.4599 cm3 Polarizability 12.265093 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
4560 g/L (20 °C) in water expand Show data source
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Apperance
white solid expand Show data source
Melting Point
68-71 °C expand Show data source
68-71 °C(lit.) expand Show data source
68-72°C expand Show data source
69,2 °C expand Show data source
69.2 °C expand Show data source
Boiling Point
136-138 °C/10 mmHg(lit.) expand Show data source
270,8°C at 1013.25 hPa expand Show data source
270.8 °C at 1013 hPa expand Show data source
270°C expand Show data source
Flash Point
125 °C expand Show data source
152 °C (closed cup) expand Show data source
152 °C expand Show data source
152°C(305°F) expand Show data source
305.6 °F expand Show data source
Auto Ignition Point
707 °F expand Show data source
Density
1,01 g/cm3 expand Show data source
1.01 expand Show data source
1.014 g/cm3 at 80 °C expand Show data source
Vapor Pressure
.0014 hPa at 20 °C expand Show data source
<0.01 mmHg ( 20 °C) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
RTECS
CM3675000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
R:20/22-36/37/38 expand Show data source
R20, R22, R36/37/38 expand Show data source
Safety Statements
S:26-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
8 % expand Show data source
GHS Hazard statements
H302-H312-H332-H315-H319-H335 expand Show data source
H302-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154926 external link
(2-Oxohexamethyleneimine)
Sigma Aldrich - C2204 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
5 g in glass bottle
Sigma Aldrich - W423501 external link
Packaging
1 sample in glass bottle
1, 5 kg in poly bottle
Sigma Aldrich - 240591 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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