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75560-45-1 molecular structure
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(1-13C)heptane

ChemBase ID: 138304
Molecular Formular: C7H16
Molecular Mass: 101.19459484
Monoisotopic Mass: 101.12855535
SMILES and InChIs

SMILES:
CCCCCC[13CH3]
Canonical SMILES:
[13CH3]CCCCCC
InChI:
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1+1
InChIKey:
IMNFDUFMRHMDMM-OUBTZVSYSA-N

Cite this record

CBID:138304 http://www.chembase.cn/molecule-138304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-13C)heptane
IUPAC Traditional name
(1-13C)heptane
Synonyms
Heptane-1-13C
庚烷-1-13C
CAS Number
75560-45-1
MDL Number
MFCD01075602
PubChem SID
24872772
162232560
PubChem CID
16213578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492728 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5757065  LogD (pH = 7.4) 3.5757065 
Log P 3.5757065  Molar Refractivity 34.0092 cm3
Polarizability 13.67605 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)
Melting Point
-91 °C(lit.) expand Show data source
Boiling Point
98 °C(lit.) expand Show data source
Flash Point
24.8 °F expand Show data source
-4 °C expand Show data source
Density
0.691 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.378(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1206 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
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
RID/ADR
UN 1206 3/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 101.19 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)513CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492728 external link
Packaging
100 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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