159581
3-Cyanopropionaldehyde dimethyl acetal
98%
Synonym(s):
4,4-Dimethoxybutyronitrile
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About This Item
Linear Formula:
NCCH2CH2CH(OCH3)2
CAS Number:
Molecular Weight:
129.16
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
Recommended Products
Quality Level
Assay
98%
form
liquid
refractive index
n20/D 1.419 (lit.)
bp
90-91 °C/14 mmHg (lit.)
density
0.992 g/mL at 25 °C (lit.)
SMILES string
COC(CCC#N)OC
InChI
1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3
InChI key
XJHNCGVHPLDMRK-UHFFFAOYSA-N
Application
3-Cyanopropionaldehyde dimethyl acetal was used in the synthesis of 7-methyl-2-naphthalenecarbonitrile, precursor of the anticoagulant agents YM-60828 or YM-96765.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral
Storage Class Code
10 - Combustible liquids
WGK
WGK 3
Flash Point(F)
192.2 °F - closed cup
Flash Point(C)
89 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Hiroyuki Koshio et al.
Chemical & pharmaceutical bulletin, 53(4), 448-450 (2005-04-02)
A practical and cost-effective procedure has been developed for the synthesis of 7-methyl-2-naphthalenecarbonitrile, the precursor of the anticoagulant agents YM-60828 or YM-96765. This new route generates the key intermediate in only two steps from readily available 3-cyanopropionaldehyde dimethyl acetal and
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