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Adamantanone

Adamantanone structure

CAS No:
700-58-3
Formula:
C10H14O
Chemical Name:
Adamantanone
Synonyms:
Tricyclo[3.3.1.13,7]decan-2-one;2-Adamantanone;Tricyclo[3.3.1.13,7]decanone;Adamantanone;2-Oxoadamantane;2-Adamantone;NSC 126345;2-Adamantaneone;30997-34-3
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

white to off-white crystalline powder

2-Adamantanone has been used as a probe for the dimensions and characteristics for the substrate binding pocket of alcohol dehydrogenases.

Adamantanone is a member of adamantanones.

Adamantanone Basic Attributes

Molecular Weight：

150.22

Exact Mass：

150.22

BRN：

1210235

EC Number：

211-847-2

UNII：

UI7W503L08

NSC Number：

126345

DSSTox ID：

DTXSID9022108

HScode：

29142900

Characteristics

PSA：

17.1

XLogP3：

1.8

Appearance：

White to off-white Crystalline Powder

Density：

1.1±0.1 g/cm3

Melting Point：

224.0-225.0 °C

Boiling Point：

246.7ºC at 760 mmHg

Flash Point：

95.7±10.7 °C

Refractive Index：

1.535

Water Solubility：

methanol: 0.1 g/mL, clear

Storage Conditions：

Store below +30°C.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

52-36/37/38

safety instructions：

22-24/25-36-26

RTECS Number：

AU5018000

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P273, P391, P501

Hazard Statements：

H400

GHS Classification：

|Danger|H301 (33.33%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P273, P280, P301+P310, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P362, P391, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Intraperitoneal	Rodent - mouse	780 mg/kg	Details of toxic effects not reported other than lethal dose value--	Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 10,454,1976

Drug Information

MeSH Entry Terms：

adamantanone

Adamantanone Use and Manufacturing

2-adamantanone is used in the field of synthetic pharmaceutical intermediate photosensitive materials and information technology.

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Capillary	OV-101	1360.	200.	isothermal	N2; Column length: 50. m; Column diameter: 0.25 mm	Suslov, I.A.Rudenko, B.A.Arzamastsev, A.P.Capillary chromatography of adamantane derivativesZh. Anal. Khim.1988, 43, 328-332.
Kovats' RI, non-polar column, isothermal	Capillary	SE-30	1320.	145.	isothermal	N2; Column length: 50. m; Column diameter: 0.27 mm	Burkhard, J.Vais, J.Vodicka, L.Landa, S.Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivativesJ. Chromatogr.1969, 42, 207-218.
Kovats' RI, non-polar column, isothermal	Capillary	SE-30	1344.	160.	isothermal	N2; Column length: 50. m; Column diameter: 0.27 mm	Burkhard, J.Vais, J.Vodicka, L.Landa, S.Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivativesJ. Chromatogr.1969, 42, 207-218.
Kovats' RI, non-polar column, isothermal	Capillary	SE-30	1357.	175.	isothermal	N2; Column length: 50. m; Column diameter: 0.27 mm	Burkhard, J.Vais, J.Vodicka, L.Landa, S.Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivativesJ. Chromatogr.1969, 42, 207-218.
Kovats' RI, non-polar column, isothermal	Capillary	SE-30	1370.	190.	isothermal	N2; Column length: 50. m; Column diameter: 0.27 mm	Burkhard, J.Vais, J.Vodicka, L.Landa, S.Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivativesJ. Chromatogr.1969, 42, 207-218.

Computed Properties

Molecular Weight:150.22
XLogP3:1.8
Hydrogen Bond Acceptor Count:1
Exact Mass:150.104465066
Monoisotopic Mass:150.104465066
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:177
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

3517-99-5

29186-07-0

55975-26-3

95549-19-2

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