Basic information
- CAS
2305-26-2- Standard SMILES
O=C(O)[C@H]1CC=CC[C@H]1C(=O)O- InChIKey
ILUAAIDVFMVTAU-OLQVQODUSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- 4-Cyclohexene-1,2-dicarboxylic acid, cis-
- IUPAC
- (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
- English name
- cis-4-Cyclohexene-1,2-dicarboxylic acid
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
2305-26-2cis-4-Cyclohexene-1,2-dicarboxylic acid4-Cyclohexene-1,2-dicarboxylic acid, (1R,2S)-rel-4-Cyclohexene-1,2-dicarboxylic acid, cis-cis-delta4-Tetrahydrophthalic acidEINECS 218-974-2NSC 402223AI3-23867DTXSID50883825cis-.DELTA.4-Tetrahydrophthalic acid8D02S2924WNSC-402223
Show more names
Captan metaboliteCyclohexenedicarboxylicacidCIS-1,2,3,6-TETRAHYDROPHTHALIC ACIDcis-4-cyclohexene-2-dicarboxylicacid(1R,2S)-cyclohex-4-ene-1,2-dicarboxylicacicis-4-Cyclohexene-1,2-dicarboxylic Acid >
(1R,2S)-rel-4-Cyclohexene-1,2-dicarboxylic acidcis-Cyclohex-4-ene-1,2-dicarboxylic acidcis-.DELTA.4-Cyclohexene-1,2-dicarboxylic acidCIS-CYCLOHEXENE-4,5-DICARBOXYLIC ACID1-CYCLOHEXENE-4,5-CIS-DICARBOXYLIC ACIDRefChem:522307DTXCID701023311cis-delta4-Cyclohexene-1,2-dicarboxylic acid
Database identifiers
- CAS
2305-26-2- PubChem CID
- 504243
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 168 °C · 168°C
- Boiling point
- 106 · 106-107 °C(Press: 0.1 Torr)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 1 · pK1:3.89;pK2: 6.79 (20°C)
- color
- White
- BRN
- 2050419 · 2050419
- InChI
- InChI=1/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
- InChIKey
- ILUAAIDVFMVTAU-OLQVQODUNA-N
- SMILES
- [C@@H]1(C(O)=O)CC=CC[C@@H]1C(O)=O |&1:0,8,r|
- FDA UNII
- 8 D02S2924W · 8D02S2924W
- EPA Substance Registry System
- 1 R,2S)-rel-4-Cyclohexene-1,2-dicarboxylic · (1R,2S)-rel-4-Cyclohexene-1,2-dicarboxylic acid (2305-26-2)
- Symbol(GHS)
- 7 · GHS07
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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 4-Cyclohexene-1,2-dicarboxylic acid, cis-
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Cyclohexene-1,2-dicarboxylic acid, (1R,2S)-rel-: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [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]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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