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Basic information
- CAS
53778-73-7- Standard SMILES
CCC(O)COC- InChIKey
CSZZMFWKAQEMPB-UHFFFAOYSA-N- Molecular formula
- C5H12O2
- Average molar mass
- 104.15 g/mol
- Monoisotopic mass
- 104.08372962
Names & identifiers
- Preferred name
- 2-Butanol, 1-methoxy-
- IUPAC
- 1-methoxybutan-2-ol
- English name
- 1-METHOXY-2-BUTANOL
- Molecular formula
- C5H12O2
- Molecular weight
- 104.15
Names & synonyms
1-METHOXY-2-BUTANOL1-Methoxybutan-2-ol53778-73-72-Butanol, 1-methoxy-EINECS 258-763-2CSZZMFWKAQEMPB-UHFFFAOYSA-DTXSID00866360RefChem:467349DTXCID10814650258-763-2InChI=1/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3MFCD00059143
Show more names
1-methoxy-2-butano1-Methoxy-2-butanol>1-METHOXY-2-BUTANOL 93+%1-Methoxy-2-butanol, ≥ 93.0%
1,2-Butanediol 1-Monomethyl Etherrac-1-methoxy-2-butanolSCHEMBL2833321-Methoxy-2-butanol, 97%SCHEMBL2642368SCHEMBL5070460SCHEMBL7536563ALBB-025835
Database identifiers
- CAS
53778-73-7- PubChem CID
- 40895
- DTXSID
DTXSID00866360- EC Number
- 258-763-2
- Nikkaji
- J46.577A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 37
Experimental & physicochemical properties
Kovats Retention Index1324
Physicochemical properties
- Melting point
- -90 °C · -90°C (estimate)
- Boiling point
- 133 · 133-135 °C (lit.)
- Density
- 0.906 g/mL · 0.906 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.412(lit.)
- Flash point
- 103 °F · 103 °F
- form
- clear liquid
- pka
- 14.49 · 14.49±0.20(Predicted)
- color
- Colorless to Almost colorless
- InChI
- 1S/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3
- InChIKey
- CSZZMFWKAQEMPB-UHFFFAOYSA-N
- SMILES
- CCC(O)COC
- LogP
- 0.168 · 0.168 (est)
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 1 notifications to the ECHA C&L Inventory.；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 CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EL4540000
- ridadr
- UN 1987 3/PG 2
- hs_code
- 2909.49.6000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butanol, 1-methoxy-: ACTIVE
Applications
Uses1-Methoxy-2-butanol may be used to synthesize N-(1-methoxy-2-butyl)-n-hexylamine via N-alkylation of n-hexylamine in the presence of a novel ruthenium catalyst.
General Description1-Methoxy-2-butanol is a secondary alcohol that has been identified as one of the volatile constituents in Zenkoji wines.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers32 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
8 records
Compound notes
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