Basic information
- Standard SMILES
COC(=O)c1ccc2cc(C(=O)OC)ccc2c1- InChIKey
GYUVMLBYMPKZAZ-UHFFFAOYSA-N- Molecular formula
- C14H12O4
- Average molar mass
- 244.24 g/mol
- Monoisotopic mass
- 244.07355886
Names & identifiers
- Preferred name
- Dimethyl-2,6-naphthalenedicarboxylate
- IUPAC
- dimethyl naphthalene-2,6-dicarboxylate
- English name
- Dimethyl 2,6-naphthalenedicarboxylate
- Molecular formula
- C14H12O4
- Molecular weight
- 244.24
Names & synonyms
Dimethyl 2,6-naphthalenedicarboxylate840-65-3Dimethyl naphthalene-2,6-dicarboxylate2,6-Dicarbomethoxynaphthalene2,6-NAPHTHALENEDICARBOXYLIC ACID, DIMETHYL ESTERDimethyl-2,6-naphthalenedicarboxylateDTXSID6029202dimethyl 2,6-naphthalateDimethyl 2,6-napthalenedicarboxylateEINECS 212-661-4X4Q5T8RS0GNSC 59387
Show more names
NDCndcmTIMTEC-BB SBB007910dimethyl2,6-naphthalateDimethylnaphthalin-2,6-dicarboxylatDimethyl 2,6-phthalenedicarboxylate
ORISTAR DMNDCNSC-593872,6-Naphthalene dicarboxylic acid, dimethyl ester2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl esterDTXCID109202GYUVMLBYMPKZAZ-UHFFFAOYSA-EC 212-661-42,6-Naphthalic Acid Dimethyl Ester
Database identifiers
- CAS
840-65-3- PubChem CID
- 61225
- DTXSID
DTXSID6029202- ChEMBL
CHEMBL3188234- UNII
- X4Q5T8RS0G
- EC Number
- 212-661-4
- Nikkaji
- J40.514K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 187 · 187-193 °C(lit.)
- Boiling point
- 347.16 °C · 347.16°C (rough estimate)
- Density
- 1.2379 · 1.2379 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.5389 · 1.5389 (estimate)
- Flash point
- 232 °C · 232°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Soluble in hot toluene (very faint turbidity). Insoluble in water.
- BRN
- 987259 · 987259
- Henry's Law Constant
- 4.5 · 4.5×102 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3
- InChIKey
- GYUVMLBYMPKZAZ-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C(C(OC)=O)C=C2)=CC=C1C(OC)=O
- LogP
- 3.5 at · 3.5 at 25℃
- CAS DataBase Reference
- 840 · 840-65-3(CAS DataBase Reference)
- Indirect Additives used in Food Contact Substances
- 2 · 2,6-DIMETHYLNAPHTHALENE DICARBOXYLATE
- FDA 21 CFR
- 175.3 · 175.300; 177.1637
- FDA UNII
- 4 Q5T8RS0G · X4Q5T8RS0G
- EPA Substance Registry System
- 2 · Dimethyl 2,6-naphthalenedicarboxylate (840-65-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330-H372-H413
- Precautionary statements
- 501 · P501-P273-P260-P270-P262-P271-P264-P280-P284-P314-P361+P364-P301+P310+P330-P302+P352+P310-P304+P340+P310-P403+P233-P405
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2917.39 · 2917.39.7000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 · Aquatic Chronic 4
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98% (97 of 99) of all reports.
Not Classified
Aggregated GHS information provided per 99 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester
2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester 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: 29-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11703
2,6-Naphthalenedicarboxylic acid, dimethyl ester: 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 CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2917.39.7000
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H300+H310+H330-H372-H413
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 4
- Precautionary statements
- P501-P273-P260-P270-P262-P271-P264-P280-P284-P314-P361+P364-P301+P310+P330-P302+P352+P310-P304+P340+P310-P403+P233-P405
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 10,000,000 - <50,000,000 lb
Industry UsesMonomers
General Manufacturing Information
Plastics Material and Resin Manufacturing
2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester: ACTIVE
Applications
UsesDimethyl naphthalene-2,6-dicarboxylate is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉华瀚鼎诚新材料科技有限公司027-81388558 18963961905 · [email protected]
Syntechem Co.,Ltd[email protected]
北京颖诺凯胜科技有限公司010-56541685 13070143590 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
河南英田生物科技有限公司0370-4053511; 18339993703 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
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石家庄可辰化工有限公司18633820607 18633820607 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
大连易得瑞化工有限公司15141125520 15141125520 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
安泰精细化工技术有限公司18503026267 · [email protected]
Related reactions
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