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80-52-4 molecular structure
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4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine

ChemBase ID: 120347
Molecular Formular: C10H22N2
Molecular Mass: 170.29508
Monoisotopic Mass: 170.17829871
SMILES and InChIs

SMILES:
C(C1CCC(N)(CC1)C)(N)(C)C
Canonical SMILES:
CC1(N)CCC(CC1)C(N)(C)C
InChI:
InChI=1S/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3
InChIKey:
KOGSPLLRMRSADR-UHFFFAOYSA-N

Cite this record

CBID:120347 http://www.chembase.cn/molecule-120347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine
IUPAC Traditional name
p-menthane-1,8-diyldiamine
Synonyms
4-(2-aminopropan-2-yl)-1-methylcyclohexanamine
1,8-p-Menthanediamine
1,8-Diamino-p-menthane, mixture of cis and trans isomers
1,8-对薄荷烷二胺
CAS Number
80-52-4
EC Number
201-287-7
MDL Number
MFCD00001488
PubChem SID
162214700
24893580
PubChem CID
6650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.0873337  LogD (pH = 7.4) -4.7151456 
Log P 0.9729524  Molar Refractivity 52.686 cm3
Polarizability 21.50448 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-45 °C(lit.) expand Show data source
Boiling Point
107-126 °C/10 mmHg(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Density
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4805(lit.) expand Show data source
Vapor Pressure
10 mmHg ( 20 °C) expand Show data source
RTECS
OS8925000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2922 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 2 expand Show data source
Purity
85% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C10H22N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D19605 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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