Adipic acid monobenzyl ester

HCID 11075409

Notes Reactions

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Basic information

CAS: 40542-90-3
Standard SMILES: O=C(O)CCCCC(=O)OCc1ccccc1
InChIKey: CQSWISNVQPOAEM-UHFFFAOYSA-N
Molecular formula: C13H16O4
Average molar mass: 236.26 g/mol
Monoisotopic mass: 236.10485899

Names & identifiers

Preferred name: Adipic acid monobenzyl ester
IUPAC: 6-oxo-6-phenylmethoxyhexanoic acid
English name: Adipic acid monobenzyl ester
Molecular formula: C13H16O4
Molecular weight: 236.26

Names & synonyms

ADIPIC ACID MONOBENZYL ESTERRefChem:553052829-022-640542-90-36-(benzyloxy)-6-oxohexanoic acidmonobenzyl adipate6-oxo-6-phenylmethoxyhexanoic acidHexanedioic acid,1-(phenylmethyl) ester5-(Benzyloxycarbonyl)pentanoic acidMFCD004417286(benzyloxy)-6-oxohexanoic acidHexanedioic Acid Monobenzyl Ester

Show more names

Adipic acid monobenzyl ester≥ 99% (HPLC)

SCHEMBL18674DTXSID40454346CQSWISNVQPOAEM-UHFFFAOYSA-NAKOS027340216AT11319AS-10391BP-31233DA-38463

Database identifiers

CAS: 40542-90-3
PubChem CID: 11075409
DTXSID: DTXSID40454346
EC Number: 829-022-6
Nikkaji: J284.487G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 17
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 39 °C · 39 °C
Boiling point: 205 · 205-209 °C(Press: 1 Torr)
Density: 1.142 g/cm3 · 1.142 g/cm3
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.68 · 4.68±0.10(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2917120090 · 2917120090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

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

hs_code: 2917120090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesMonobenzyl Adipate is a reagent used in the synthesis of long chain cellulose esters. it functions as an intermediate in the synthesis of adipate plasticizers.