反式-1,4-环己烷二甲酸二甲酯

Description

Dimethyl trans-1,4-cyclohexanedicarboxylate · CAS 3399-22-2 · C10H16O4. UNII YS87MDS0ZV. Boiling Point: 265 °C (mixed isomer); Solubility: In water, 12,000 mg/L at 25 °C; Density: Density: 1.095 - 1.097 g/cu cm at 30 °C.

Identification

CAS Registry Number	3399-22-2
PubChem CID	7198
Molecular formula	C10H16O4
IUPAC name	dimethyl cyclohexane-1,4-dicarboxylate
UNII (FDA)	YS87MDS0ZV

Computed Descriptors

Molecular Weight	200.23
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	200.10485899
Monoisotopic Mass	200.10485899
Topological Polar Surface Area	52.6
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	265 °C (mixed isomer)
Solubility	In water, 12,000 mg/L at 25 °C
Density	Density: 1.095 - 1.097 g/cu cm at 30 °C
Vapor Density	6.91 (Air = 1)
Vapor Pressure	0.08 [mmHg]
Heat of Combustion	-4.921X10+9 J/kmol

Physical description & handling notes

• Other Solid
• Liquid
• Solid; [HSDB] Clear colorless liquid; mp = 24-27 deg C; [MSDSonline]
• Partially crystalline solid
• Clear colorless liquid
• 14 °C (cis-isomer), 71 °C (trans-isomer)

Regulatory Status

Regulatory & Food Contact	FDA Cumulative Estimated Daily Intake (CEDI): FCS FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE (CIS & TRANS)
GHS notification summary	38.3% (36 / 94)

GHS Hazard Classification

GHS notification summary	38.3% (36 / 94)
Reported hazard statements	H319 (61.7%), H315 (100%), H412 (100%)

Documented Uses

• Used in plasticizers and polymers; [HSDB]
• Used as a chemical intermediate in the production of trans-1,4-cyclohexane diisocyanate.
• Used as a chemical intermediate in the commercially important production of 1,4-cyclohexanedimethanol.
• Used for the synthesis of polyester resins, polyamides, alkyds, and plasticizers. Used to make polyester polyols for polyurethane coatings for automotive, industrial maintenance, transportation, and aerospace applications.
• /Ingredient of crude MCHM/ dimethyl 1,4-cyclohexanedicarboxylate 1%
• 2023: 1,000,000 - <8,500,000 lb

Synonyms

Dimethyl 1,4-cyclohexanedicarboxylate; Dimethyl cyclohexane-1,4-dicarboxylate; DIMETHYL HEXAHYDROTEREPHTHALATE; DMCHDC; HSDB 5284; UNII-TF036NGH12; EINECS 202-347-5; AI3-28580; DTXSID3026566; EC 202-347-5; DTXCID806566; 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester; EASTMAN DMCD; RefChem:134201; hexahydrodimethyl terephthalate; dimethyl 1,4cyclohexanedicarboxylate

Frequently Asked Questions

What are the CAS number and molecular formula of Dimethyl trans-1,4-cyclohexanedicarboxylate?

CAS 3399-22-2; molecular formula C10H16O4; molecular weight — g/mol.

What other names is Dimethyl trans-1,4-cyclohexanedicarboxylate known by?

Dimethyl 1,4-cyclohexanedicarboxylate, Dimethyl cyclohexane-1,4-dicarboxylate, DIMETHYL HEXAHYDROTEREPHTHALATE, DMCHDC, HSDB 5284, UNII-TF036NGH12.

What is the regulatory status of Dimethyl trans-1,4-cyclohexanedicarboxylate?

Documented regulatory listings: FDA Cumulative Estimated Daily Intake (CEDI): FCS; FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS; DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE (CIS & TRANS).

Is Dimethyl trans-1,4-cyclohexanedicarboxylate classified as hazardous?

38.3% of GHS notifications report no hazard classification (36 of 94).

What are the key physical properties of Dimethyl trans-1,4-cyclohexanedicarboxylate?

Boiling Point: 265 °C (mixed isomer); Solubility: In water, 12,000 mg/L at 25 °C; Density: Density: 1.095 - 1.097 g/cu cm at 30 °C; Vapor Density: 6.91 (Air = 1).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.