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591-47-9 molecular structure
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4-methylcyclohex-1-ene

ChemBase ID: 110914
Molecular Formular: C7H12
Molecular Mass: 96.17018
Monoisotopic Mass: 96.09390038
SMILES and InChIs

SMILES:
CC1CCC=CC1
Canonical SMILES:
CC1CCC=CC1
InChI:
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChIKey:
FSWCCQWDVGZMRD-UHFFFAOYSA-N

Cite this record

CBID:110914 http://www.chembase.cn/molecule-110914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylcyclohex-1-ene
IUPAC Traditional name
cyclohexene, 4-methyl-
Synonyms
4-Methyl-1-cyclohexene
4-METHYL-1-CYCLOHEXENE
1,2,3,6-Tetrahydrotoluene
4-Methylcyclohexene
4-甲基-1-环己烯
1,2,3,6-四氢甲苯
4-甲基环己烯
CAS Number
591-47-9
EC Number
209-715-4
MDL Number
MFCD00001573
Beilstein Number
1901299
PubChem SID
162096221
24884686
24896885
PubChem CID
11572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5925095  LogD (pH = 7.4) 2.5925095 
Log P 2.5925095  Molar Refractivity 33.2712 cm3
Polarizability 12.70021 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101-102 °C(lit.) expand Show data source
Flash Point
19.4 °F expand Show data source
-7 °C expand Show data source
Density
0.799 g/mL at 20 °C(lit.) expand Show data source
0.799 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441(lit.) expand Show data source
n20/D 1.442 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 expand Show data source
MSDS Link
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
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38-65 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
9-16-26-29-36-62 expand Show data source
S:20-25-26-37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P301 + P310-P305 + P351 + P338-P331 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 3295 3/PG 2 expand Show data source
Purity
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H9CH3 expand Show data source
Empirical Formula (Hill Notation)
C7H12 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216955 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M39008 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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