Basic information
- CAS
4984-85-4- Standard SMILES
CCC(=O)C(O)CC- InChIKey
SKCYVGUCBRYGTE-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a hexanone, a secondary alpha-hydroxy ketone and a secondary alcohol.
Names & identifiers
- Preferred name
- 4-Hydroxyhexan-3-one
- IUPAC
- 4-hydroxyhexan-3-one
- English name
- PROPIOIN
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
4-Hydroxyhexan-3-onePropioin4984-85-44-Hydroxy-3-hexanone3-Hexanone, 4-hydroxy-RB7X233LSRNSC-23087DTXSID40863474CHEBI:18351RefChem:99326DTXCID10812090225-637-3
Show more names
AI313026NSC 23087PropyroinAI3 13026PropionoinePropioin>
PropionoinMFCD000435723-Hydroxy-4-hexanone3-Hydroxyhexan-4-oneEINECS 225-637-3AI3-13026Ethyl .alpha.-hydroxypropyl ketoneSB83904
Database identifiers
- CAS
4984-85-4- PubChem CID
- 95609
- DTXSID
DTXSID40863474- ChEBI
CHEBI:18351- UNII
- RB7X233LSR
- EC Number
- 225-637-3
- Nikkaji
- J24.211J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78.6
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -3.75 °C · -3.75°C (estimate)
- Boiling point
- 167 °C · 167 °C
- Density
- 0 · 0,95 g/cm3
- FLAVIS Number
- 7.167 · 07.167 | 4-Hydroxyhexan-3-one
- refractive index
- 1.434 · 1.4340 (589.3 nm 21℃)
- Flash point
- 54 °C · 54 °C
- pka
- 13.03 · 13.03±0.20(Predicted)
- form
- clear liquid
- color
- White to Yellow to Green
- InChI
- 1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
- InChIKey
- SKCYVGUCBRYGTE-UHFFFAOYSA-N
- SMILES
- CCC(O)C(=O)CC
- LogP
- 0.72 · 0.720 (est)
- CAS DataBase Reference
- 4984 · 4984-85-4(CAS DataBase Reference)
- FDA UNII
- 7 X233LSR · RB7X233LSR
- UNSPSC Code
- 12352200 · 12352200
- 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
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22-10
- Safety Statements
- 26 · 26-36/37/39-36/37
- RIDADR
- 1993 C · UN 1993C 3 / PGIII
- WGK Germany
- 3 · WGK 3
- HS Code
- 2914.4 · 2914.40.9000
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Hexanone, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 1993C 3 / PGIII
- hs_code
- 2914.40.9000
- risk_code
- 36/37/38-20/21/22-10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xn
- safety_code
- 26-36/37/39-36/37
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
UsesPropioin is a useful research chemical used in the preparation of simple acyloins and benzoins.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers73 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: 4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.
Related reactions
7 records
Compound notes
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