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2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione structure

CAS No:
172611-72-2
Formula:
C13H20O3
Chemical Name:
2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
Synonyms:
1,3-Cyclohexanedione,2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl-;2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione;IvDde-OH;IvDde (protecting group)
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione Basic Attributes

Molecular Weight：

224.29600

Exact Mass：

224.30

DSSTox ID：

DTXSID20627859

HScode：

2914299000

Characteristics

PSA：

51.21000

XLogP3：

2.17600

Density：

1.027 g/mL at 20ºC(lit.)

Boiling Point：

330.2ºC at 760 mmHg

Flash Point：

167.7ºC

Refractive Index：

n20/D 1.498

Vapor Pressure：

1.24E-05mmHg at 25°C

Safety Information

hazard class code：

R36/37/38

safety instructions：

S26

Marks：

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:224.30
XLogP3:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:224.14124450
Monoisotopic Mass:224.14124450
Topological Polar Surface Area:51.2
Heavy Atom Count:16
Complexity:306
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-(3-METHYLBUTYRYL)-5,5-DIMETHYL-1,3-CYCLOHEXANDIONE

CAS No.: 172611-72-2

Content: 99.00%

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Guide of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

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