Basic information
- CAS
2094-69-1- Standard SMILES
CC(C)(C)C(=O)OCc1ccccc1- InChIKey
QCFKLVCBTZKWGY-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
a fragrance component CAS RN 2094-69-1
Names & identifiers
- Preferred name
- Benzyl pivalate
- IUPAC
- benzyl 2,2-dimethylpropanoate
- English name
- benzyl pivalate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25424
Names & synonyms
Benzyl pivalatebenzyl 2,2-dimethylpropanoate2094-69-1PROPANOIC ACID, 2,2-DIMETHYL-, PHENYLMETHYL ESTERBenzyl 2,2-dimethylpropionatePhenylmethyl 2,2-dimethylpropanoateDTXSID6051853EINECS 218-251-1NSC 409387AI3-20487RefChem:566849DTXCID0030409
Show more names
BenzylpivalatPivalic acid benzyl esterQCFKLVCBTZKWGY-UHFFFAOYSA-NBenzyl2,2-dimethylpropanoate2,2-Dimethylpropionic acid benzyl ester2,2-Dimethylpropanoic acid benzyl esterPropanoic acid,2,2-dimethyl-,phenylmethyl ester
218-251-1Pivalic acid, benzyl esterNSC-409387Cbz-tBuBenzyl pivalate #UPCMLD00WJLM96PLV4J9C6PSCHEMBL522510
Database identifiers
- CAS
2094-69-1- PubChem CID
- 74977
- DTXSID
DTXSID6051853- UNII
- 6PLV4J9C6P
- EC Number
- 218-251-1
- Nikkaji
- J117.445B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Benzyl 2,2-dimethylpropanoate) -> IFRA transparency List
Physicochemical properties
- Odor
- 100 % · at 100.00 %. floral herbal chamomile
- Odor Type
- floral
- LogP
- 3.272 · 3.272 (est)
- FDA UNII
- 6 PLV4J9C6P · 6PLV4J9C6P
- EPA Substance Registry System
- 2 · Propanoic acid, 2,2-dimethyl-, phenylmethyl ester (2094-69-1)
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (77 of 77) of all reports.
Not Classified
Aggregated GHS information provided per 77 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2,2-dimethyl-, phenylmethyl ester
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPropanoic acid, 2,2-dimethyl-, phenylmethyl ester: ACTIVE
Suppliers6 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
3 records
Compound notes
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