Amyl Acetoacetate
Basic information
- CAS
6624-84-6- Standard SMILES
CCCCCOC(=O)CC(C)=O- InChIKey
IDZAUPYMMSSVHP-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Amyl Acetoacetate
- IUPAC
- pentyl 3-oxobutanoate
- English name
- ACETOACETIC ACID N-AMYL ESTER
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
Amyl AcetoacetateRefChem:557933672-727-7Pentyl 3-oxobutanoate6624-84-6Pentyl acetoacetateAcetoacetic acid n-amyl esterAcetoacetic acid, n-amyl esterMFCD00059433Acetoacetic Acid Amyl EsterAcetoacetic Acid Pentyl Esterstarbld0016526
Show more names
NISTC6624846Amyl Acetoacetate >Pentyl 3-oxobutanoate3-Oxo-butyricacidpentylesteracetoaceticacidn-amylester95+%
SCHEMBL516046SCHEMBL20873867SCHEMBL224999233-Oxo-butyric acid pentyl esterIDZAUPYMMSSVHP-UHFFFAOYSA-DTXSID00216447NSC53843NSC 53843
Database identifiers
- CAS
6624-84-6- PubChem CID
- 138786
- DTXSID
DTXSID00216447- EC Number
- 672-727-7
- Nikkaji
- J132.340G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 222 °C · 222°C
- Density
- 0 · 0,96 g/cm3
- refractive index
- 1.426 · 1.4260-1.4320
- form
- clear liquid
- color
- Colorless to Light yellow
- CAS DataBase Reference
- 6624 · 6624-84-6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H315-H319
- Precautionary statements
- 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2918.30.9000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H227-H315-H319
- Precautionary statements
- P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Suppliers
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Related reactions
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Compound notes
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