4-Methoxybutyric acid

HCID 92264

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Basic information

CAS: 29006-02-8
Standard SMILES: COCCCC(=O)O
InChIKey: VRRCYIFZBSJBAT-UHFFFAOYSA-N
Molecular formula: C5H10O3
Average molar mass: 118.13 g/mol
Monoisotopic mass: 118.06299418

Names & identifiers

Preferred name: 4-Methoxybutyric acid
IUPAC: 4-methoxybutanoic acid
English name: 4-methoxybutyric acid
Molecular formula: C5H10O3
Molecular weight: 118.13

Names & synonyms

4-Methoxybutanoic acid29006-02-84-Methoxybutyric acidEINECS 249-366-5DTXSID70183218RefChem:524766DTXCID80105709249-366-5Butanoic acid, 4-methoxy-MFCD000298554-Methoxy-butanoic acidButyric acid, 4-methoxy-

Show more names

m-PEG1-CH2-acidm-PEG1-(CH2)3-acid4-methoxybutanoicaciBUTANOIC ACID DERIVATVE29006-02-08

4-Methoxybutanoicacid4-Methoxybutanoic acid #Butanoic acid, 4-methoxy4-(methyloxy)butanoic acidSCHEMBL82451SCHEMBL2286535SCHEMBL3405586SCHEMBL3494709

Database identifiers

CAS: 29006-02-8
PubChem CID: 92264
DTXSID: DTXSID70183218
ChEMBL: CHEMBL4867734
EC Number: 249-366-5
Nikkaji: J99.940G

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 70.1

Physicochemical properties

Boiling point: 146 · 146-147 °C(Press: 767 Torr)
Density: 1.0057 g/cm3 · 1.0057 g/cm3
storage temp.: Store at room temperature
pka: 4.63 · 4.63±0.10(Predicted)
form: liquid
color: Colourless to light yellow
InChI: 1S/C5H10O3/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey: VRRCYIFZBSJBAT-UHFFFAOYSA-N
SMILES: OC(CCCOC)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2918999090 · 2918999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.