Basic information
- CAS
1076-97-7- Standard SMILES
O=C(O)C1CCC(C(=O)O)CC1- InChIKey
PXGZQGDTEZPERC-UHFFFAOYSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Overview
1,4-cyclohexanedicarboxylic acid is a dicarboxylic acid that is cyclohexane substituted by carboxy groups at positions 1 and 4.
Names & identifiers
- Preferred name
- 1,4-Cyclohexanedicarboxylic acid
- IUPAC
- cyclohexane-1,4-dicarboxylic acid
- English name
- trans-1,4-Cyclohexanedicarboxybic acid
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
1,4-CYCLOHEXANEDICARBOXYLIC ACID1076-97-7cyclohexane-1,4-dicarboxylic acidHexahydroterephthalic acid1,4-DicarboxycyclohexaneTerephthalic acid, hexahydro-DTXSID2038788(1S,4S)-CYCLOHEXANE-1,4-DICARBOXYLIC ACIDEINECS 214-068-613LBH83IU4DTXCID0018788PXGZQGDTEZPERC-UHFFFAOYSA-
Show more names
TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID(1r,4r)-cyclohexane-1,4-dicarboxylic acidtrans-Hexahydro-p-phthalic acidtrans-1,4-CyclohexanedicarboxyliTRANS-HEXAHYDROTEREPHTHALIC ACIDrans-1,4-CyclohexanedicarboxylicaciTrans-1,4-cyclohexanedicarboxylic cidtrans-1,4-Cyclohexyldicarboxylic acidtrans-1,4-cyclohexanedicarboxybic acidTRANS-CYCLOHEXAN-1,4-DICARBOXYLIC ACID
CHEBI:145052EC 214-068-61,4-CHDA-HPRefChem:4165741,4-BENZENEDICARBOXYLIC ACID, HEXAHYDRO-214-068-6679-605-2InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
Properties
Computed structural properties
- XLogP
- 0.5
- 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
- 169
Experimental & physicochemical properties
Chemical ClassesIndustrial compound
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionOther Solid
Collision Cross Section136.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2038788]
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 262.49 °C · 262.49°C (rough estimate)
- Density
- 1.2104 · 1.2104 (rough estimate)
- refractive index
- 1.4795 · 1.4795 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 55.8% (218 of 391) of all reports.
Warning
H302 (12.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 391 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: 1,4-Cyclohexanedicarboxylic acid
Regulation (EC) No 1935/2004 (amended)
1,4-Cyclohexanedicarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 20-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12288
1,4-Cyclohexanedicarboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
1,4-Cyclohexanedicarboxylic acid, trans-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Acute Tox. 4 (12.3%)
Skin Irrit. 2 (60%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29172090
- risk_code
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesMonomers
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,4-Cyclohexanedicarboxylic acid: ACTIVE
Applications
UsesIt is a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
7 records
Compound notes
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