Isopropyl acetoacetate

HCID 68329
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
542-08-5
Standard SMILES
CC(=O)CC(=O)OC(C)C
InChIKey
GVIIRWAJDFKJMJ-UHFFFAOYSA-N
Molecular formula
C7H12O3
Average molar mass
144.17 g/mol
Monoisotopic mass
144.07864424

Names & identifiers

Preferred name
Isopropyl acetoacetate
IUPAC
propan-2-yl 3-oxobutanoate
English name
Isopropyl acetoacetate
Molecular formula
C7H12O3
Molecular weight
144.17

Names & synonyms

Isopropyl acetoacetateIsopropyl 3-oxobutanoateButanoic acid, 3-oxo-, 1-methylethyl esterUNII-38GTB2C6XCIsopropyl acetylacetate38GTB2C6XC3-Oxobutanoic acid 1-methylethyl esterEINECS 208-798-4EC 208-798-4DTXSID7060253Acetoacetic acid, isopropyl esterISOPROPYL ACETOACETATE [MI]
Show more names
IPAAACIPIsopropylacetoactetateIsopropylacetoacetatIsopropyl acetoacetaIsopropyl3-oxobutyrateNimodipine Impurity 67Isopropyl3-oxobutanoateIsopropylAcetoacetate>
ACETOACETIC ACID ISOPROPYL ESTERefChem:149807DTXCID7041627208-798-4GVIIRWAJDFKJMJ-UHFFFAOYSA-N542-08-5propan-2-yl 3-oxobutanoateMFCD00043933

Database identifiers

CAS
542-08-5
PubChem CID
68329
DTXSID
DTXSID7060253
UNII
38GTB2C6XC
EC Number
208-798-4
Nikkaji
J101.359I

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
10

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Physical DescriptionLiquid

Physicochemical properties

Melting point
-27 °C · -27°C
Boiling point
95 °C52 · 95 °C52 hPa(lit.)
Density
0.989 g/mL · 0.989 g/mL at 20 °C(lit.)
refractive index
20 · n20/D 1.418
Flash point
73 °C · 73°C
storage temp.
2 · Storage temp. 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Butanoic acid, 3-oxo-, 1-methylethyl ester

Butanoic acid, 3-oxo-, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1-methylethyl 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)

Status: Active Update: 01-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12824

Hazard Classes and CategoriesSkin Irrit. 2 (69.7%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
hs_code
29183000
risk_code
38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 40,565 lb
Consumer UsesSolvent
Industry UsesIntermediate
General Manufacturing Information · 2 items

Printing Ink Manufacturing

Butanoic acid, 3-oxo-, 1-methylethyl ester: ACTIVE

Applications

UsesIsopropyl acetoacetate (IPAA) is used as intermediate for chemical synthesis. Product Data Sheet

UsesIsopropyl acetoacetate is used as an intermediate for the manufacturing of agrochemicals and pharmaceutical products such as isradipine.

Upstream & downstream products

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

30 records
New reaction record

Compound notes

Loading…