Basic information
- CAS
13431-57-7- Standard SMILES
CC(=O)OCC(C)(C)COC(C)=O- InChIKey
ZFFGZCTVZNNVLP-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Names & identifiers
- Preferred name
- Neopentyl glycol diacetate
- IUPAC
- (3-acetyloxy-2,2-dimethylpropyl) acetate
- English name
- (3-acetyloxy-2,2-dimethyl-propyl) acetate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
Neopentyl glycol diacetate13431-57-71,3-Propanediol, 2,2-dimethyl-, diacetateUNII-78L90CO7ZF78L90CO7ZFNSC-690711,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate2,2-Dimethyl-1,3-propanediol diacetateAI3-05750DTXSID50158641NSC 69071RefChem:165330
Show more names
1,3-Diacetoxy-2,2-dimethylpropane2,2-Dimethylpropane-1,3-diol diacetate
DTXCID5081132ZFFGZCTVZNNVLP-UHFFFAOYSA-N3-(Acetyloxy)-2,2-dimethylpropyl acetate2,2-dimethylpropane-1,3-diyl diacetate(3-acetyloxy-2,2-dimethylpropyl) acetate1,3-Propanediol,2,2-dimethyl-, 1,3-diacetate2,3-propanediol diacetate(3-ACETYLOXY-2,2-DIMETHYL-PROPYL) ACETATE
Database identifiers
- CAS
13431-57-7- PubChem CID
- 83442
- DTXSID
DTXSID50158641- UNII
- 78L90CO7ZF
- EC Number
- 826-122-1
- Nikkaji
- J103.799D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1,_3-_Propanediol, 2,_2-_dimethyl-_, 1,_3-_diacetate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 219.3 ℃ · 219.3℃ at 101.3kPa
- Density
- 1.013 at · 1.013 at 20℃
- vapor pressure
- 6 · 6-9Pa at 20-25℃
- form
- Liquid
- LogP
- 1.9 at · 1.9 at 23℃ and pH6
- FDA UNII
- 78 L90CO7ZF · 78L90CO7ZF
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
- 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 100% (106 of 106) of all reports.
Not Classified
Aggregated GHS information provided per 106 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 04-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26572
1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate: ACTIVE
Suppliers4 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…