Basic information
- CAS
36092-42-9- Standard SMILES
O=C(O)CC(Cc1ccccc1)C(=O)O- InChIKey
GTOFKXZQQDSVFH-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Overview
2-benzylsuccinic acid is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
Names & identifiers
- Preferred name
- Benzylsuccinic acid
- IUPAC
- 2-benzylbutanedioic acid
- English name
- DL-Benzylsuccinic acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
884-33-32-benzylbutanedioic acidBenzylsuccinic acidDTXSID90859847RefChem:465683DTXCID10210395677-214-12-Benzylsuccinic acidDL-Benzylsuccinic acid36092-42-9alpha-Benzylsuccinic acidD,L-Benzylsuccinic Acid
Show more names
AKOS BC-12602-Benzylsuccinicaci2-Benzylbutane-1,4-dioic acidButanedioic acid,2-(phenylMethyl)-Benzylsuccinate, a hypoglycemic agent, and miglitol calcium
2-(phenylmethyl)butanedioic acidBenzyl butanedioic acidMFCD00055798NSC20708NSC 20708.alpha.-Benzylsuccinic acid(phenylmethyl)butanedioic acidbeta-carboxybenzenebutanoic acid
Database identifiers
- CAS
36092-42-9、884-33-3- PubChem CID
- 3858
- DTXSID
DTXSID90859847- ChEMBL
CHEMBL151284- ChEBI
CHEBI:16054- EC Number
- 677-214-1、688-412-2
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 160 · 160-161°C
- storage temp.
- -20 °C · -20°C Freezer
- pka
- 1 · pK1: 4.11;pK2: 5.65 (20°C)
- InChI
- InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
- InChIKey
- GTOFKXZQQDSVFH-UHFFFAOYSA-N
- SMILES
- C(C(=O)O)(CC(=O)O)CC1C=CC=CC=1
- CAS DataBase Reference
- 36092 · 36092-42-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesAn effective inhibitor of carboxypeptidase A
Upstream & downstream products
Downstream products
Suppliers51 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
江苏豪隆化工有限公司0513-89083520 13328092525 · [email protected]
Syntechem Co.,Ltd[email protected]
湖北威德利化学试剂有限公司17771473825 13385289472 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
四川省维克奇生物科技有限公司18108052721 17743264324 · [email protected]
Related reactions
6 records
Compound notes
Loading…