Ethyl DL-3-Acetoxybutyrate
Basic information
- CAS
27846-49-7- Standard SMILES
CCOC(=O)CC(C)OC(C)=O- InChIKey
JFWYJXYRFBRWSH-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.08920892
Names & identifiers
- Preferred name
- Ethyl DL-3-Acetoxybutyrate
- IUPAC
- ethyl 3-acetyloxybutanoate
- English name
- DL-3-Acetoxybutyric acid ethyl ester
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
Ethyl DL-3-AcetoxybutyrateRefChem:596182672-726-1ethyl 3-acetoxybutanoate27846-49-7ethyl 3-acetyloxybutanoateDL-3-Acetoxybutyric Acid Ethyl EsterEthyl 3-(acetyloxy)butanoateMFCD00059378ethyl 3-acetoxybutyrateSCHEMBL5083575DTXSID60336958
Show more names
AcetoxybutyricacidethylesterEthyl DL-3-Acetoxybutyrate >DL-3-Acetoxybutyric acid ethyl ester
SY052368A0831Butanoic acid, 3-(acetyloxy)-, ethyl esterCS-0450222D88336Butyric acid, 3-hydroxy-, ethyl ester, acetate
Database identifiers
- CAS
27846-49-7- PubChem CID
- 537574
- DTXSID
DTXSID60336958- EC Number
- 672-726-1
- Nikkaji
- J488.466C
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 94 °C · 94 °C / 8mmHg
- Density
- 1.03 · 1.03
- refractive index
- 1.414 · 1.4140-1.4170
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3
- InChIKey
- JFWYJXYRFBRWSH-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CC(OC(C)=O)C
- LogP
- 1.324 · 1.324 (est)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
- RIDADR
- 3272 · 3272
- HS Code
- 2917.19 · 2917.19.7050
- HazardClass
- 3 · 3
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- 3272
- hs_code
- 2917.19.7050
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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