Basic information
- CAS
2544-06-1- Standard SMILES
COCCC(=O)O- InChIKey
YSIKHBWUBSFBRZ-UHFFFAOYSA-N- Molecular formula
- C4H8O3
- Average molar mass
- 104.1 g/mol
- Monoisotopic mass
- 104.04734412
Names & identifiers
- Preferred name
- 3-Methoxypropionic acid
- IUPAC
- 3-methoxypropanoic acid
- English name
- 3-METHOXYPROPIONIC ACID
- Molecular formula
- C4H8O3
- Molecular weight
- 104.1
Names & synonyms
3-Methoxypropionic acidRefChem:503290629-546-33-Methoxypropanoic acid2544-06-1Propanoic acid, 3-methoxy-m-PEG1-acid38094-42-7MFCD000426543-Methoxypropanoicacid3-methoxy-propionic acidSCHEMBL61972
Show more names
RARECHEM AL BO 01653-Methoxypropionic acid 96%3-METHOXYPROPIONIC ACID 97+%
3-Methoxypropionic acid, 96%CS-W009112GS-3717SY028921Propanoic acid, methoxy-AMY26893-Methoxypropanoic acid #.beta.-Methoxypropionic acid
Database identifiers
- CAS
2544-06-1、38094-42-7- PubChem CID
- 134442
- DTXSID
DTXSID00948317- ChEMBL
CHEMBL3358702- EC Number
- 629-546-3
- Nikkaji
- J22.110D
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 60
Physicochemical properties
- Boiling point
- 116 °C/9 · 116 °C/9 mmHg (lit.)
- Density
- 1.108 g/mL · 1.108 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.420(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Methanol
- pka
- 4.29 · 4.29±0.10(Predicted)
- form
- liquid
- color
- Colourless
- Specific Gravity
- 1.108 · 1.108
- BRN
- 1743053 · 1743053
- InChI
- InChI=1S/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
- InChIKey
- YSIKHBWUBSFBRZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCOC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2918999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Descriptionm-PEG1-acid is a PEG linker containing a terminal carboxylic acid. The terminal carboxylic acid can react with primary amine groups in the presence of activators (e.g. EDC, or HATU) to form a stable amide bond. The hydrophilic PEG spacer increases solubility in aqueous media.
General Description3-Methoxypropionic acid is an alkoxy acid. The base-catalyzed methanolysis of 1-nitroso-5,6-dihydrouracil, potent liver carcinogen, is reported to yield 3-methoxypropionic acid.
Upstream & downstream products
Downstream products
Related reactions
95 records
Compound notes
Loading…