Diethyl 2-benzylpropanedioate

HCID 69090
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Basic information

CAS
607-81-8
Standard SMILES
CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChIKey
ICZLTZWATFXDLP-UHFFFAOYSA-N
Molecular formula
C14H18O4
Average molar mass
250.29 g/mol
Monoisotopic mass
250.12050906

Names & identifiers

Preferred name
Diethyl 2-benzylpropanedioate
IUPAC
diethyl 2-benzylpropanedioate
English name
Diethyl benzylmalonate
Molecular formula
C14H18O4
Molecular weight
250.29

Names & synonyms

Diethyl benzylmalonate607-81-8Diethyl 2-benzylmalonatediethyl 2-benzylpropanedioateBenzylmalonic acid diethyl esterPropanedioic acid, (phenylmethyl)-, diethyl esterMalonic acid, benzyl-, diethyl esterMalonic acid, 2-benzyl-, diethyl esterNSC 87202-benzylmalonic acid diethyl esterEINECS 210-142-7NSC 41169
Show more names
NSC 631631AKOS BBS-00006590Diethyl benzylmaloteRacecadotril Impurity KDiethylBenzylmalonate>Diethyl benzylmalonate,97%
NSC-41169NSC-63163140Y0X0XN6PAI3-01359NSC-8720Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester1,1-BIS(ETHOXYCARBONYL)-2-PHENYLETHANEDTXSID4022078

Database identifiers

CAS
607-81-8
PubChem CID
69090
DTXSID
DTXSID4022078
UNII
40Y0X0XN6P
EC Number
210-142-7
Nikkaji
J134.657A

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
8
Heavy atoms
18

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility
LogP2.76

Physicochemical properties

Boiling point
162 · 162-163 °C/10 mmHg (lit.)
Density
1.064 g/mL · 1.064 g/mL at 25 °C (lit.)
vapor pressure
0.26 Pa · 0.26Pa at 25℃
refractive index
20 · n20/D 1.486(lit.)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Propanedioic acid, (phenylmethyl)-, diethyl ester

Status: Active Update: 17-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16822

Propanedioic acid, (phenylmethyl)-, diethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAquatic Chronic 2 (25%)

Safety data

PPE
Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29173980
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester: ACTIVE
Applications · 3 items

UsesDiethyl Benzylmalonate (cas# 607-81-8) is a compound useful in organic synthesis.

UsesDiethyl benzylmalonate was used in the synthesis of macrocyclic ligands and determination of stability constants of their Cu(II), Ni(II) and Co(II) complexes. It was used as starting reagent for the synthesis of 2-benzyl-1,3-propane diol.

General DescriptionDiethyl benzylmalonate on condensation with 2-amino-benzimidazole yields 3-benzyl-4-hydroxypyrimido[1,2-a]benzimidazole-2-one.

Upstream & downstream products

Suppliers100 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]
武汉鹏垒生物科技有限公司15871464247 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]

Related reactions

77 records
New reaction record

Compound notes

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