Basic information
- CAS
5421-04-5- Standard SMILES
CC(C)CCOC(=O)C(O)c1ccccc1- InChIKey
KQQXUARABJGCMS-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- Isoamyl mandelate
- IUPAC
- 3-methylbutyl 2-hydroxy-2-phenylacetate
- English name
- DL-Mandelic acid isoamyl ester
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
Isoamyl mandelate5421-04-5DL-Mandelic acid isoamyl esterMandelic acid isoamyl esterIsopentyl alcohol, mandelateMCC49E3509NSC-6631EINECS 226-535-1alpha-Hydroxy-3-methylbutyl benzeneacetateUNII-MCC49E3509NSC 6631Benzeneacetic acid, alpha-hydroxy-3-methylbutyl ester
Show more names
SpasmolAtractylMandavermVermiparinSpasmostenylisoamylmandelateISOAMYL DL-MANDELATEISOPENTYL DL-MANDELATEIsoamylDL-Mandelate>mandelicacidisoamylester
Benzeneacetic acid, .alpha.-hydroxy-, 3-methylbutyl esterMANDELIC ACID ISOAMYL ESTER [MI]RefChem:14900195360-05-7Benzeneacetic acid, alpha-hydroxy-, 3-methylbutyl ester226-535-1624-599-9KQQXUARABJGCMS-UHFFFAOYSA-N
Database identifiers
- CAS
5421-04-5、95360-05-7- PubChem CID
- 95396
- DTXSID
DTXSID60871915- UNII
- MCC49E3509
- EC Number
- 226-535-1、624-599-9
- Nikkaji
- J31.462E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 169 °C · 169 °C / 18mmHg
- Density
- 1.05 · 1.05
- refractive index
- 1.494 to · 1.4940 to 1.4990
- Water Solubility
- Insoluble in water
- form
- liquid
- color
- Colorless to Light yellow
- Merck
- 14 · 14,5718
- LogP
- 2.84 · 2.840 (est)
- FDA UNII
- 49 E3509 · MCC49E3509
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- Safety Statements
- 26 · 26-36
- WGK Germany
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- wgk
- 3
- rtecs
- CY1633900
- hs_code
- 2918.19.1500
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Suppliers7 total
广州伟伯科技有限公司[email protected]
SIGMA—
ASDI-INTER[email protected]
先进技术工业有限公司[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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