Basic information
- CAS
29965-78-4- Standard SMILES
O=C(O)C1=C(C(=O)O)CCCC1- InChIKey
UFDHBDMSHIXOKF-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- 3,4,5,6-Tetrahydrophthalic acid
- IUPAC
- cyclohexene-1,2-dicarboxylic acid
- English name
- 3,4,5,6-tetrahydrophthalic acid
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
3,4,5,6-Tetrahydrophthalic acid1-Cyclohexene-1,2-dicarboxylic acidEINECS 211-225-0.delta.1-Tetrahydrophthalic acidRefChem:90892delta1-Tetrahydrophthalic acid211-225-0UFDHBDMSHIXOKF-UHFFFAOYSA-N635-08-5CYCLOHEX-1-ENE-1,2-DICARBOXYLIC ACIDCyclohexene-1,2-dicarboxylic acid29965-78-4
Show more names
MFCD20638200SCHEMBL217840SCHEMBL26105102DTXSID10921878Cyclohex-1-ene-1,2-dicarboxylicacidNS00010645F75647F553157
Database identifiers
- CAS
29965-78-4、635-08-5- PubChem CID
- 6958
- DTXSID
DTXSID10921878- EC Number
- 211-225-0
- Nikkaji
- J102.337C、J883.651E
Properties
Computed structural properties
- XLogP
- 1
- 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
- 226
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Melting point
- 214.5 · 214.5-215 °C
- Boiling point
- 350.5 · 350.5±42.0 °C(Predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.94 · 3.94±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)
- InChIKey
- UFDHBDMSHIXOKF-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)CCCCC=1C(O)=O
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Suppliers12 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
北京欣恒研科技有限公司010-56034419 13426091577 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海晗光生物科技有限公司13302171746 13302171746 · [email protected]
上海立崎生物医学研究中心18014399201 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
北京海特乐思克科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…