CAS 4056-78-4 1,3-Cyclopentanedicarboxylic acid (HCID 107216)

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Basic information

CAS: 4056-78-4
Standard SMILES: O=C(O)C1CCC(C(=O)O)C1
InChIKey: LNGJOYPCXLOTKL-UHFFFAOYSA-N
Molecular formula: C7H10O4
Average molar mass: 158.15 g/mol
Monoisotopic mass: 158.0579088

Names & identifiers

Preferred name: 1,3-Cyclopentanedicarboxylic acid
IUPAC: cyclopentane-1,3-dicarboxylic acid
English name: Norcamphoricacid
Molecular formula: C7H10O4
Molecular weight: 158.15

Names & synonyms

4056-78-41,3-Cyclopentanedicarboxylic acidNorcamphoric acidRefChem:72554LNGJOYPCXLOTKL-UHFFFAOYSA-Ncyclopentane-1,3-dicarboxylic acid1,3-CyclopentanedicarboxylicacidMFCD0173546736010-89-6Cyclopentane-1,3-dicarboxylicAcidtrans-Cyclopentane-1,3-dicarboxylic acidSCHEMBL110580

Show more names

DK7558NorcamphoricacidCyclopentane-1,3-dicarboxylic acid 97%

DTXSID40901709HMS1659P09F3161-0242rel-(1R,3R)-Cyclopentane-1,3-dicarboxylic acidYSCH00611,3-Cyclopentane drac-(1R,3R)-cyclopentane-1,3-dicarboxylic acid1,3-Cyclopentane dicarboxylic acid

Database identifiers

CAS: 4056-78-4、826-02-8
PubChem CID: 107216
DTXSID: DTXSID40901709
EC Number: 188-219-9
Nikkaji: J55.443J

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 121.5 °C · 121.5 °C
Boiling point: 320.7 · 320.7±25.0 °C(Predicted)
Density: 1.396 · 1.396±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.23 · 4.23±0.40(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)
InChIKey: LNGJOYPCXLOTKL-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C(O)=O)C1
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338