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702-79-4 molecular structure
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(1r,3r,5r,7r)-1,3-dimethyladamantane

ChemBase ID: 149714
Molecular Formular: C12H20
Molecular Mass: 164.2872
Monoisotopic Mass: 164.15650064
SMILES and InChIs

SMILES:
C[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C2)C3)C
Canonical SMILES:
C[C@]12C[C@@H]3C[C@@H](C1)C[C@](C2)(C3)C
InChI:
InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+
InChIKey:
CWNOIUTVJRWADX-BKUVIOGVSA-N

Cite this record

CBID:149714 http://www.chembase.cn/molecule-149714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,3r,5r,7r)-1,3-dimethyladamantane
IUPAC Traditional name
(1r,3r,5r,7r)-1,3-dimethyladamantane
Synonyms
1,3-Dimethyladamantane
1,3-二甲基金刚烷
CAS Number
702-79-4
EC Number
211-870-8
MDL Number
MFCD00074755
PubChem SID
162243876
24851287
PubChem CID
12800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
187836 external link Add to cart Please log in.
Data Source Data ID
PubChem 12800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4881308  LogD (pH = 7.4) 3.4881308 
Log P 3.4881308  Molar Refractivity 51.1462 cm3
Polarizability 20.677776 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)
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
Density
0.886 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.478(lit.) expand Show data source
UN Number
1993 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
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 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
≥99% expand Show data source
Empirical Formula (Hill Notation)
C12H20 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 187836 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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