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187836

Sigma-Aldrich

1,3-Dimethyladamantane

≥99%

Synonym(s):

1,3-Dimethyltricyclo[3.3.1.13,7]decane

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About This Item

Empirical Formula (Hill Notation):
C12H20
CAS Number:
702-79-4
Molecular Weight:
164.29
EC Number:
211-870-8
MDL number:
MFCD00074755
UNSPSC Code:
12352100
PubChem Substance ID:
24851287
NACRES:
NA.22

Quality Level

100

Assay

≥99%

form

liquid

refractive index

n20/D 1.478 (lit.)

density

0.886 g/mL at 25 °C (lit.)

SMILES string

C[C@]12C[C@@H]3C[C@H](C1)C[C@@](C)(C3)C2

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+

InChI key

CWNOIUTVJRWADX-BKUVIOGVSA-N

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General description

1,3-Dimethyladamantane undergoes C-H insertion reaction with phenylchlorocarbene. It reacts with with molecular oxygen in the presence of N-hydroxyphthalimide combined with cobalt salts to yield 3,5-dimethyladamantan-1-ol and 5,7-dimethyladamantane-1,3-diol.

Application

1,3-Dimethyladamantane was used in the synthesis of 1,3-dibromo-5,7-dimethyladamantane.

Pictograms

Flame
GHS02

Signal Word

Warning

Hazard Statements

H226

Hazard Classifications

Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

127.4 °F - closed cup

Flash Point(C)

53 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Hydroxylation of polycyclic alkanes with molecular oxygen catalyzed by N-hydroxyphthalimide (NHPI) combined with transition metal salts.
Ishii Y, et al.
Tetrahedron Letters, 37(28), 4993-4996 (1996)
The synthesis of 3-amino-3-methylbicyclo [3.3. 1] nonanes: Endo-selectivity in the Ritter reaction of 1, 3, 5, 7a-tetramethylbicyclo [3.3. 1] nonan-3-ol.
Mishnev AF.
Journal of the Chemical Society. Perkin Transactions 1, 23, 3527-3530 (1999)
R A Moss et al.
Organic letters, 1(5), 819-822 (2005-08-25)
[structure: see text] Phenylchlorocarbene inserts into the tertiary CH bonds of 1,3-dimethyladamantane and 1-X-adamantanes (X = H, OMe, COOMe, Cl, CN). There is a good correlation between the relative rate constants for these insertions and the inductive substituent constants, sigma1(X)
Nien-Hsin Kao et al.
Environmental science and pollution research international, 22(10), 7529-7546 (2015-02-26)
The sources of the spill and the contaminated soils of an aged oil spill contaminated site with unknown mixed pollutants were investigated by using a set of developed forensic chemical procedures which include analysis of oil products, site investigation, gas

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