Home > Compound List > Compound details
123-82-0 molecular structure
click picture or here to close

heptan-2-amine

ChemBase ID: 74467
Molecular Formular: C7H17N
Molecular Mass: 115.21658
Monoisotopic Mass: 115.13609955
SMILES and InChIs

SMILES:
NC(CCCCC)C
Canonical SMILES:
CCCCCC(N)C
InChI:
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
InChIKey:
VSRBKQFNFZQRBM-UHFFFAOYSA-N

Cite this record

CBID:74467 http://www.chembase.cn/molecule-74467.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptan-2-amine
IUPAC Traditional name
tuaminoheptane
Synonyms
2-Aminoheptane
1-Methylhexylamine
2-Heptylamine
2-Aminoheptane
Tuaminoheptane
(+/-)-2-Heptylamine
Tuaminoheptane
(±)-2-Aminoheptane
1-甲基己胺
2-庚胺
2-氨基庚烷
(+/-)-3-氨基庚烷
CAS Number
123-82-0
EC Number
204-655-522
204-655-5
MDL Number
MFCD00008101
Beilstein Number
635676, 4652352 R, 1719086 S
635676
Merck Index
149802
PubChem SID
24891001
24846140
162039386
PubChem CID
5603
ATC CODE
R01AA11
R01AB08
CHEMBL
123693
Chemspider ID
5401
KEGG ID
D07371
MeSH Name
tuamine
Unique Ingredient Identifier
Z0420GYD84
Wikipedia Title
Tuaminoheptane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0235083  LogD (pH = 7.4) -0.727207 
Log P 2.0041525  Molar Refractivity 37.4132 cm3
Polarizability 15.189125 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Boiling Point
142.05°C (415.2K) expand Show data source
142-144 °C(lit.) expand Show data source
142-144°C expand Show data source
142-144°C expand Show data source
Flash Point
129.2 °F expand Show data source
33°C(91°F) expand Show data source
54 °C expand Show data source
Density
0.766 g/ml expand Show data source
0.766 g/mL expand Show data source
0.766 g/mL at 25 °C(lit.) expand Show data source
0.768 expand Show data source
Refractive Index
1.418–1.419 expand Show data source
1.4190 expand Show data source
n20/D 1.418(lit.) expand Show data source
n20/D 1.419 expand Show data source
Partition Coefficient
2.429 expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
MQ5425000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN2733 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
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22-34 expand Show data source
10-36/37/38 expand Show data source
R:10-34 expand Show data source
R10, R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
S:16-26-27/28-36/37/39-46-64 expand Show data source
S26, S36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
LD50
130 mg kg-1 (subcutaneous, rat) expand Show data source
GHS Hazard statements
226, 315, 319, 335 expand Show data source
H226-H315-H319-H335 expand Show data source
H314-H318-H226-H302-H312-H332 expand Show data source
GHS Precautionary statements
261, 305+351+338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 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 1993 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98+% 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
CH3(CH2)4CH(NH2)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207508 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A56205 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle