Basic information
- CAS
4196-89-8- Standard SMILES
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1- InChIKey
DYJIIMFHSZKBDY-UHFFFAOYSA-N- Molecular formula
- C19H20O4
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.13615912
Names & identifiers
- Preferred name
- Neopentyl glycol dibenzoate
- IUPAC
- (3-benzoyloxy-2,2-dimethylpropyl) benzoate
- English name
- NEOPENTYL GLYCOL DIBENZOATE
- Molecular formula
- C19H20O4
- Molecular weight
- 312.36
Names & synonyms
NEOPENTYL GLYCOL DIBENZOATE4196-89-82,2-Dimethyl-1,3-propanediol dibenzoateDTXSID1038822UNII-JBP9MR90CQJBP9MR90CQ1,3-Propanediol, 2,2-dimethyl-, dibenzoate1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoateEINECS 224-081-9NSC 166504NSC-166504DTXCID9018822
Show more names
3-propanediol,2,2-dimethyl-dibenzoate2,2-dimethylpropane-1,3-diol dibenzoateNeopentyl Glycol Dibenzoate in methanol1,3-Propanediol,2,2-dimethyl-,dibenzoate[3-(benzoyloxy)-2,2-dimethylpropyl] benzoate
224-081-9RefChem:1653312,2-Dimethylpropane-1,3-diyl dibenzoate3-(benzoyloxy)-2,2-dimethylpropyl benzoateMFCD00020674(3-benzoyloxy-2,2-dimethylpropyl) benzoateDibenzoic acid 2,2-dimethyltrimethylene ester2,3-propanediol dibenzoate
Database identifiers
- CAS
4196-89-8- PubChem CID
- 20169
- DTXSID
DTXSID1038822- ChEMBL
CHEMBL3188695- UNII
- JBP9MR90CQ
- EC Number
- 224-081-9
- Nikkaji
- J31.423D
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 354
Experimental & physicochemical properties
Polymers
Plastics -> Plasticisers
Plastics -> PUR; PVC (soft)
Plasticizers
Plasticizer
Plasticizer
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionOther Solid
Collision Cross Section180.7 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1038822]
Physicochemical properties
- Melting point
- 45 · 45-51 °C(lit.)
- Boiling point
- 271 °C · 271 °C / 40mmHg
- Density
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- vapor pressure
- 0.003 Pa · 0.003Pa at 25℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- 1.16 mg/L · 1.16mg/L at 20℃
- LogP
- 4.7 at · 4.7 at 25℃
- CAS DataBase Reference
- 4196 · 4196-89-8(CAS DataBase Reference)
- Indirect Additives used in Food Contact Substances
- 2 · 2,2-DIMETHYL-1,3-PROPANEDIOL DIBENZOATE
- FDA 21 CFR
- 175.105 · 175.105
- FDA UNII
- 9 MR90CQ · JBP9MR90CQ
- EPA Substance Registry System
- 1 · 1,3-Propanediol, 2,2-dimethyl-, dibenzoate (4196-89-8)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2917.39 · 2917.39.7000
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.3% (57 of 58) of all reports.
Not Classified
Aggregated GHS information provided per 58 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Propanediol, 2,2-dimethyl-, dibenzoate
1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate 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: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16807
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2917.39.7000
- risk_code
- 36/38
- hazard_code
- Xi
- safety_code
- 26-36
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
UsesPlastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesCleaning agent
Industry UsesCleaning agent
Use Classification
Plastics -> Polymer Type -> PUR; PVC (soft)
Plastics -> Plasticisers
General Manufacturing Information
Adhesive Manufacturing
1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers62 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [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]
Shandong Deshang Chemical Co., Ltd.+86-0531-8875-2665 +86-13153039501 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [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]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
BOC Sciences[email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
上海炎泽化工有限公司19901447308 19962611955 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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