Hexyl acetoacetate
Basic information
- CAS
13562-84-0- Standard SMILES
CCCCCCOC(=O)CC(C)=O- InChIKey
QNZLAXONNWOLJY-UHFFFAOYSA-N- Molecular formula
- C10H18O3
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.12559443
Names & identifiers
- Preferred name
- Hexyl acetoacetate
- IUPAC
- hexyl 3-oxobutanoate
- English name
- ACETOACETIC ACID HEXYL ESTER
- Molecular formula
- C10H18O3
- Molecular weight
- 186.25
Names & synonyms
Hexyl acetoacetate13562-84-0Hexyl 3-oxobutanoateHexyl 3-ketobutyrateButanoic acid, 3-oxo-, hexyl esterEINECS 236-953-6AI3-06490DTXSID3065534QNZLAXONNWOLJY-UHFFFAOYSA-RefChem:788287DTXCID3034323236-953-6
Show more names
Hexyl Acetoacetate >3-oxo-butanoicacihexylester3-Oxobutyric acid hexyl ester3-Oxobutanoic acid hexyl esterACETOACETIC ACID HEXYL ESTER ISO 9001：2015 REACH
InChI=1/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3Acetoacetic Acid Hexyl EsterMFCD00059440n-hexyl acetoacetateacetoacetic acid n-hexyl esterHexyl3-oxobutanoateHexyl 3-oxobutanoate #SCHEMBL1334621
Database identifiers
- CAS
13562-84-0- PubChem CID
- 83577
- DTXSID
DTXSID3065534- UNII
- 985N7WN627
- EC Number
- 236-953-6
- Nikkaji
- J150.351K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 239 °C · 239 °C
- Density
- 0 · 0,96 g/cm3
- refractive index
- 1.432 · 1.4320-1.4360
- pka
- 10.79 · 10.79±0.46(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow
- LogP
- 2.405 · 2.405 (est)
- EPA Substance Registry System
- Hexyl acetoacetate (13562-84-0)
- 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
- TSCA
- TSCA listed
- HS Code
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
- tsca
- TSCA listed
- hs_code
- 2918.99.5000
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-oxo-, hexyl ester: INACTIVE
Suppliers
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Related reactions
1 records
Compound notes
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