trans-1,4-Cyclohexanedicarboxylic acid - CAS 619-82-9

Name: trans-1,4-Cyclohexanedicarboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB031363
Product Name:	trans-1,4-Cyclohexanedicarboxylic acid
CAS:	619-82-9
Synonyms:	1,4-Cyclohexanedicarboxylic acid, trans-; trans-1,4-Cyclohexanedicarboxylic acid; trans-1,4-Cyclohexane-1,4-dicarboxylic acid; trans-1,4-Cyclohexyldicarboxylic acid; trans-4-Carboxycyclohexanecarboxylic acid; trans-Hexahydroterephthalic acid

Technical Data

IUPAC Name:	cyclohexane-1,4-dicarboxylic acid
Molecular Weight:	172.18
Molecular Formula:	C8H12O4
Canonical SMILES:	O=C(O)C1CCC(C(=O)O)CC1
InChI:	InChI=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)/t5-,6-
InChI Key:	PXGZQGDTEZPERC-IZLXSQMJNA-N
Boiling Point:	384.1±35.0°C at 760 mmHg
Melting Point:	312.5°C
Purity:	≥95%
Density:	1.314±0.06 g/cm3
Appearance:	White to light yellow crystal powder
MDL:	MFCD00066203
LogP:	0.96200

GHS Hazard Statement:	H302 (28.95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

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JP-2021137697-A	Cyclic compound separation or purification methods, cyclic compound production methods, separators, and separators	20200302
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PMID	Publication Date	Title	Journal
22945794	20121021	Incorporation of spin-5/2 chain into 2D network with conformational pure e,a-cis-cyclohexane-1,4-dicarboxylato linker	Dalton transactions (Cambridge, England : 2003)
21422616	20110401	Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature	Acta crystallographica. Section B, Structural science
21368415	20110301	Six two- and three-component ammonium carboxylate salt structures with a ladder-type hydrogen-bonding motif, three incorporating neutral carboxylic acid molecules	Acta crystallographica. Section C, Crystal structure communications
21522256	20110212	Bis(μ-cyclo-hexane-1,4-dicarboxyl-ato)bis-{aqua-[1-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol]cadmium} monohydrate	Acta crystallographica. Section E, Structure reports online
20826823	20101112	The N domain of human angiotensin-I-converting enzyme: the role of N-glycosylation and the crystal structure in complex with an N domain-specific phosphinic inhibitor, RXP407	The Journal of biological chemistry

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.07355886
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	172.07355886
Rotatable Bond Count:	2
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5