Basic information
- CAS
6946-99-2- Standard SMILES
O=C(OCCCO)c1ccccc1- InChIKey
BZISNWGGPWSXTK-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-O-benzoyl-1,3-propanediol
- IUPAC
- 3-hydroxypropyl benzoate
- English name
- 1-O-benzoyl-1,3-propanediol
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
6946-99-21-O-Benzoyl-1,3-propanediolRefChem:766793-hydroxypropyl benzoate1,3-Propanediol, monobenzoateNSC573883-benzoyloxy-1-propanolSCHEMBL344616SCHEMBL7288016DTXSID80875995benzoic acid 3-hydroxy-propyl esterBenzoic acid, 3-hydroxypropyl ester
Show more names
MFCD00545229NSC 57388NSC-57388AKOS017344995AI3-06378
Database identifiers
- CAS
6946-99-2- PubChem CID
- 81378
- DTXSID
DTXSID80875995- EC Number
- 895-340-7
- Nikkaji
- J293.052H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - MISCELLANEOUSSKIN CONDITIONING - EMOLLIENT
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- REACH Registrations
- Active
Chemistry & industry
Suppliers2 total
上海马氏化学科技有限公司19916721580 · [email protected]
上海普黎康化工科技有限公司021-54321516 17717324060 · [email protected]
Related reactions
7 records
Compound notes
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