Diisopropyl fumarate

HCID 5357078CAS 7283-70-7

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Basic information

Standard SMILES: CC(C)OC(=O)/C=C/C(=O)OC(C)C
InChIKey: FNMTVMWFISHPEV-AATRIKPKSA-N
Molecular formula: C10H16O4
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.10485899

Names & identifiers

Preferred name: Diisopropyl fumarate
IUPAC: dipropan-2-yl (E)-but-2-enedioate
English name: DIISOPROPYL FUMARATE
Molecular formula: C10H16O4
Molecular weight: 200.23

Names & synonyms

Diisopropyl fumarate7283-70-7FUMARIC ACID, DIISOPROPYL ESTERDiisopropylester kyseliny fumaroveUNII-POD4AH80702-Butenedioic acid (2E)-, 1,4-bis(1-methylethyl) esterPOD4AH80702-Butenedioic acid (E)-, bis(1-methylethyl) esterEINECS 230-707-1NSC 70161NSC-70161BRN 1726370

Show more names

NSC70161DiisopropylFumarate>Fumaric acid diisopropylDiisopropyl 2-butenedioatefumaricacid,diisopropylesterFumaric Acid Diisopropyl Fumarate(E)-2-Butenedioic acid diisopropyl

Diisopropylester kyseliny fumarove [Czech]AI3-154894-02-00-02209 (Beilstein Handbook Reference)NSC-70162-Butenedioic acid (E)-, bis(1-methylethyl) ester (9CI)2-Butenedioic acid, bis(1-methylethyl) ester, (E)-2-BUTENEDIOIC ACID (2E)-, BIS(1-METHYLETHYL) ESTERRefChem:134067

Database identifiers

CAS: 7283-70-7
PubChem CID: 5357078
DTXSID: DTXSID201032569
ChEMBL: CHEMBL4069580
UNII: POD4AH8070
EC Number: 230-707-1
Nikkaji: J35.155E、J520.496H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 204

Experimental & physicochemical properties

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physicochemical properties

Melting point: 2 °C · 2°C(lit.)
Boiling point: 110 °C/12mmHg · 110°C/12mmHg(lit.)
Density: 0.9941 · 0.9941 (rough estimate)
refractive index: 1.433 · 1.4330-1.4370
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
Indirect Additives used in Food Contact Substances: DIISOPROPYL FUMARATE
FDA UNII: 4 AH8070 · POD4AH8070
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H320
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
RTECS: 1575000 · LT1575000
HS Code: 2917198090 · 2917198090

Safety & regulation

GHS classification

GHS Classification · 4 items

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

rtecs: LT1575000
hs_code: 2917198090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H320
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313