3-Methoxy-3-oxopropanoic acid

HCID 538366
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Basic information

CAS
16695-14-0
Standard SMILES
COC(=O)CC(=O)O
InChIKey
PBVZQAXFSQKDKK-UHFFFAOYSA-N
Molecular formula
C4H6O4
Average molar mass
118.09 g/mol
Monoisotopic mass
118.02660867

Names & identifiers

Preferred name
3-Methoxy-3-oxopropanoic acid
IUPAC
3-methoxy-3-oxopropanoic acid
English name
Monomethyl malonate
Molecular formula
C4H6O4
Molecular weight
118.09

Names & synonyms

3-Methoxy-3-oxopropanoic acid16695-14-0DTXSID401347001RefChem:503105DTXCID30202919681-348-6Methyl hydrogen malonatePropanedioic acid 1-methyl esterMFCD006677963-Methoxy-3-oxo-propanoic acidMethylhydrogenmalonateSCHEMBL180823
Show more names
3-methoxy-3-oxopropanoateAURORA KA-64641-Methyl malonatemonmethyl malonateMonomethyl malonate3-Methoxy-3-oxopropanoicaci(Methoxycarbonyl)acetic acidMethyl hydrogen malonate, 96%
SCHEMBL4105014SCHEMBL7343337Monomethyl malonate, AldrichCPR3-Methoxy-3-oxopropanoic acid #CHEBI:184595AKOS006222785CS-W007829FP32631

Database identifiers

CAS
16695-14-0
PubChem CID
538366
DTXSID
DTXSID401347001
ChEBI
CHEBI:184595
EC Number
681-348-6
Nikkaji
J128.504A

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
8

Physicochemical properties

Boiling point
232 ℃ · 232℃
Density
1.128 · 1.128
refractive index
1.428 · 1.428
Flash point
104 ℃ · 104℃
storage temp.
Sealed in dry,Room Temperature
form
solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Safety data

wgk
WGK 3
hs_code
29161900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26-37

Chemistry & industry

Applications · 1 item

UsesLactonization of olefins with monomethyl ester of malonic acid and ceric ammonium nitrate was carried out in acetic acid and in acetonitrile under simple mechanical stirring or ultrasound irradiation. Lactonization of olefins with CAN and monomethyl ester of malonic acid under ultrasound irradiation shows an acceleration with respect to the analogous mechanically stirred reaction.

Upstream & downstream products

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
邹平创新药业有限公司13561560789 · [email protected]

Additional notes

DefinitionChEBI: 3-Methoxy-3-oxopropanoic acid is a dicarboxylic acid.

Related reactions

12 records
New reaction record

Compound notes

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