1,3-Diacetoxyacetone

HCID 243418

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6946-10-7
Standard SMILES: CC(=O)OCC(=O)COC(C)=O
InChIKey: PZVCVSQSQHGBNE-UHFFFAOYSA-N
Molecular formula: C7H10O5
Average molar mass: 174.15 g/mol
Monoisotopic mass: 174.05282342

Names & identifiers

Preferred name: 1,3-Diacetoxyacetone
IUPAC: (3-acetyloxy-2-oxopropyl) acetate
English name: 1,3-DIACETOXYACETONE
Molecular formula: C7H10O5
Molecular weight: 174.15

Names & synonyms

1,3-Diacetoxyacetone6946-10-7DTXSID40287893RefChem:1052781DTXCID502390402-oxopropane-1,3-diyl diacetate1,3-Diacetoxyacetone ,3-(acetyloxy)-2-oxopropyl acetate(3-acetyloxy-2-oxopropyl) acetate1,3-Diacetoxy-2-propanoneMFCD01310655NSC53175

Show more names

Nsc403750NSC 53175NSC 5246061,3-Diacetyloxypropane1,3-Diacetoxyacetone>1,3-DIACETOXY-2-PROPANONE1,3-Diacetoxypropan-2-one2-Oxo-1,3-diacetoxypropane

2-oxopropane-1,3-diyldiacetate1,3-Dihydroxy-2-propanone diacetateNSC-53175D28432-Propanone, 1,3-bis(acetyloxy)-(3-acetylCHEMBL54319SCHEMBL311876

Database identifiers

CAS: 6946-10-7
PubChem CID: 243418
DTXSID: DTXSID40287893
ChEMBL: CHEMBL54319
Nikkaji: J592.475H

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 48 to · 48.0 to 52.0 °C
Boiling point: 243 ℃ · 243℃
Density: 1.175 · 1.175
Flash point: 101 ℃ · 101℃
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H10O5/c1-5(8)11-3-7(10)4-12-6(2)9/h3-4H2,1-2H3
InChIKey: PZVCVSQSQHGBNE-UHFFFAOYSA-N
SMILES: C(OC(C)=O)C(=O)COC(C)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P302+P352-P304+P340-P305+P351+P338
HS Code: 2914.5 · 2914.50.5000

Safety & regulation

Safety data

hs_code: 2914.50.5000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Downstream products

2-methylenepropane-1,3-diyl diacetate 2-hydroxypropane-1,3-diyl diacetate

Suppliers70 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

25 records

New reaction record

HRID 117262As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 198248As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 356803As reactantuspto-grants-1998_11

HRID 356804As reactantuspto-grants-1998_11

HRID 356808As productuspto-grants-1998_11

HRID 417889As reactantuspto-grants-2012_01

HRID 805578As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1003763As reactantuspto-grants-2000_04

Compound notes

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