CAS 3971-31-1 1,3-Cyclohexanedicarboxylic acid (HCID 107205)

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Basic information

CAS: 3971-31-1
Standard SMILES: O=C(O)C1CCCC(C(=O)O)C1
InChIKey: XBZSBBLNHFMTEB-UHFFFAOYSA-N
Molecular formula: C8H12O4
Average molar mass: 172.18 g/mol
Monoisotopic mass: 172.07355886

Names & identifiers

Preferred name: 1,3-Cyclohexanedicarboxylic acid
IUPAC: cyclohexane-1,3-dicarboxylic acid
English name: 1,3-Cyclohexanedicarboxylic acid
Molecular formula: C8H12O4
Molecular weight: 172.18

Names & synonyms

1,3-Cyclohexanedicarboxylic acidcyclohexane-1,3-dicarboxylic acidUNII-8DAS52OH658DAS52OH65DTXSID70883923hexahydroisophthalic acidRefChem:72546DTXCID0010234033-CARBOXYCYCLOHEXANECARBOXYLIC ACID1,3-BENZENEDICARBOXYLIC ACID, HEXAHYDRO-1,3-CYCLOHEXANEDICARBOXYLIC ACID (CIS-AND TRANS-MIXTURE)629-360-2

Show more names

Cyclohexane-1,3-dicarboxylicaciCyclohexan-1,3-dicarboxylic acid1,3-cyclohexanedicarboxylicacid,mixtureofA mixture of: cis-1,3-cyclohexanedicarboxylic acid1,3-Cyclohexanedicarboxylic acid (7CI, 8CI, 9CI, ACI)1,3-Cyclohexanedicarboxylic acid,mixture of cis and trans1,3-Cyclohexanedicarboxylic Acid (cis- and trans- mixture)

A MIXTURE OF: CIS-1,3-CYCLOHEXANEDICARBOXYLIC ACID; TRANS-1,3-CYCLOHEXANEDICARBOXYLICACIDXBZSBBLNHFMTEB-UHFFFAOYSA-N3971-31-1MFCD001344111,3-cyclohexanedicarboxylicSCHEMBL35888SCHEMBL5966217SCHEMBL21085116

Database identifiers

CAS: 3971-31-1
PubChem CID: 107205
DTXSID: DTXSID70883923
ChEBI: CHEBI:229982
EC Number: 432-490-0、629-360-2
Nikkaji: J70.256K

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 132 · 132-141 °C(lit.)
Boiling point: 332.4 · 332.4±25.0 °C(Predicted)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.32 · 4.32±0.13(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey: XBZSBBLNHFMTEB-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC(C(O)=O)C1
CAS DataBase Reference: 3971 · 3971-31-1(CAS DataBase Reference)
FDA UNII: 8 DAS52OH65 · 8DAS52OH65
EPA Substance Registry System: 1 · 1,3-Cyclohexanedicarboxylic acid (3971-31-1)
UNSPSC Code: 12162002 · 12162002

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.