Butanoic acid, 3-hydroxy-, butyl ester
Basic information
- CAS
53605-94-0- Standard SMILES
CCCCOC(=O)CC(C)O- InChIKey
LHDWRKCOQQHAMP-UHFFFAOYSA-N- Molecular formula
- C8H16O3
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.10994437
Names & identifiers
- Preferred name
- Butanoic acid, 3-hydroxy-, butyl ester
- IUPAC
- butyl 3-hydroxybutanoate
- English name
- butyl 3-hydroxybutyrate
- Molecular formula
- C8H16O3
- Molecular weight
- 160.21
Names & synonyms
Butyl 3-hydroxybutanoate53605-94-0Butyl 3-hydroxybutyrateButanoic acid, 3-hydroxy-, butyl esterEINECS 258-658-1AI3-04198DTXSID20886065RefChem:571413DTXCID001025409258-658-1Butyl 3-hydroxybutanoate #SCHEMBL1455543
Show more names
3-Hydroxybutyric acid butyl ester
MFCD18970665DA-34997NS00057772Q20878980
Database identifiers
- CAS
53605-94-0- PubChem CID
- 103808
- DTXSID
DTXSID20886065- EC Number
- 258-658-1
- Nikkaji
- J126.501F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 241.7 · 241.7±13.0 °C(Predicted)
- Density
- 0.989 · 0.989±0.06 g/cm3(Predicted)
- vapor pressure
- 14 Pa · 14Pa at 25℃
- pka
- 14.39 · 14.39±0.20(Predicted)
- Viscosity
- 6.72 mm2/s · 6.72mm2/s
- Water Solubility
- 31.1 g/L · 31.1g/L at 20℃
- Cosmetics Ingredients Functions
- SOLVENT
- LogP
- 1.83 at · 1.83 at 20℃
- EPA Substance Registry System
- 3 · Butanoic acid, 3-hydroxy-, butyl ester (53605-94-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 17 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Butanoic acid, 3-hydroxy-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-hydroxy-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Butyl 3-hydroxybutyrate (EC: 258-658-1)
Butyl 3-hydroxybutyrate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
EPA Safer ChemicalChemical: Butyl-3-hydroxybutanoate
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- REACH Registrations
- Inactive
- Precautionary statements
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 14 consumer products that contain Butyl 3-hydroxybutyrate in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanoic acid, 3-hydroxy-, butyl ester: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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