Cas no 5421-04-5 (Isoamyl mandelate)
Isoamyl mandelate is an ester derived from mandelic acid and isoamyl alcohol, commonly utilized in organic synthesis and specialty chemical applications. Its key advantages include its role as a chiral building block in pharmaceutical intermediates, owing to the enantiomeric properties of mandelic acid. The compound exhibits moderate solubility in organic solvents, facilitating its use in esterification and transesterification reactions. Additionally, its aromatic ester structure contributes to its stability under standard storage conditions. Isoamyl mandelate is also employed in fragrance formulations due to its mild, fruity odor profile. Its balanced reactivity and functional group compatibility make it a versatile reagent in fine chemical synthesis.
Isoamyl mandelate structure
Product Name:Isoamyl mandelate
CAS No:5421-04-5
MF:C13H18O3
MW:222.280224323273
MDL:MFCD00021858
CID:1587955
PubChem ID:87572724
Update Time:2025-06-07
Isoamyl mandelate Chemical and Physical Properties
Names and Identifiers
-
- 3-methylbutyl 2-hydroxy-2-phenylacetate
- Mandaverm
- DL-Mandelic acid isoamyl ester
- Mandelsaeureisoamylester
- Vermiparin
- Spasmol
- Mandelic acid, isopentyl ester
- dl-Mandelsaeure-isoamylester
- Isoamyl mandelate
- Spasmostenyl
- Atractyl
- Isopentyl phenylglycolate
- Mandelic acid isoamyl ester
- Mandelsaeure-isopentylester
- mandelic acid-isopentyl ester
- Isoamyl DL-Mandelate
- <small>DL<
- Isopentyl DL-Mandelate
- DL-Mandelic Acid Isopentyl Ester
- Isopentyl 2-hydroxy-2-phenylacetate
- alpha-Hydroxy-3-methylbutyl benzeneacetate
- Benzeneacetic acid, alpha-hydroxy-3-methylbutyl ester
- Benzeneacetic acid, .alpha.-hydroxy-, 3-methylbutyl ester
- (RS)-Isopenty
- NSC 6631
- MANDELIC ACID ISOAMYL ESTER [MI]
- MCC49E3509
- Q27283861
- CS-0453423
- NS00043819
- Isopentyl alcohol, mandelate
- UNII-MCC49E3509
- Benzeneacetic acid, 4-methylbutyl ester
- 5421-04-5
- Isopentyl hydroxy(phenyl)acetate #
- MFCD00021858
- EINECS 226-535-1
- NSC-6631
- AKOS024319068
- (RS)-Isopentylmandelat
- Isopentyl2-hydroxy-2-phenylacetate
- M0716
- NSC6631
- D91379
- DTXSID60871915
- SCHEMBL11109779
- 3-Methylbutyl hydroxy(phenyl)acetate
- Benzeneacetic acid, alpha-hydroxy-, 3-methylbutyl ester
- 95360-05-7
-
- MDL： MFCD00021858
- Inchi： 1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
- InChI Key： KQQXUARABJGCMS-UHFFFAOYSA-N
- SMILES： O(C(C(C1C=CC=CC=1)O)=O)CCC(C)C
Computed Properties
- Exact Mass: 222.12600
- Monoisotopic Mass: 222.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 207
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.9
- Topological Polar Surface Area: 46.5
- Surface Charge: 0
- Tautomer Count: nothing
Experimental Properties
- Color/Form: Not determined
- Density: 1.05
- Boiling Point: 169°C/18mmHg(lit.)
- Flash Point: 130oC
- Refractive Index: 1.4940 to 1.4990
- PSA: 46.53000
- LogP: 2.30930
- Solubility: Not determined
- Merck: 5718
Isoamyl mandelate Security Information
-
Symbol:
- Prompt：warning
- Hazard Statement： H315-H319
- Warning Statement： P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- WGK Germany：3
- Hazard Category Code： 38
- Safety Instruction： 26-36
- RTECS：CY1633900
-
Hazardous Material Identification：
Isoamyl mandelate Customs Data
- HS CODE：2918199090
- Customs Data：
China Customs Code:
2918199090Overview:
HS: 2918199090. Other alcohol containing but not other oxy carboxylic acids(Including its anhydride\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2918199090 other carboxylic acids with alcohol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%
Isoamyl mandelate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | I157672-25G |
Isoamyl mandelate |
5421-04-5 | >93.0%(GC) | 25g |
￥1021.90 | 2023-09-02 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | I157672-5g |
Isoamyl mandelate |
5421-04-5 | >93.0%(GC) | 5g |
￥420.90 | 2023-09-02 | |
| TI XI AI ( SHANG HAI ) HUA CHENG GONG YE FA ZHAN Co., Ltd. | M0716-25G |
Isoamyl DL-Mandelate |
5421-04-5 | >93.0%(GC) | 25g |
￥1490.00 | 2024-04-16 | |
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | I862698-25g |
Isoamyl DL-Mandelate |
5421-04-5 | ≥93%(GC) | 25g |
￥1,043.10 | 2022-01-10 | |
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | I862698-5g |
Isoamyl DL-Mandelate |
5421-04-5 | ≥93%(GC) | 5g |
￥645.30 | 2022-01-10 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | M0716-25g |
Isoamyl mandelate |
5421-04-5 | 93.0%(GC) | 25g |
￥1490.0 | 2022-06-10 | |
| Cooke Chemical | T9355930-25g |
Isoamyl DL-Mandelate |
5421-04-5 | >93.0%(GC) | 25g |
RMB 1192.00 | 2025-02-20 | |
| SHENG KE LU SI SHENG WU JI SHU | sc-485076-25 g |
Isoamyl DL-Mandelate, |
5421-04-5 | 25g |
￥3,099.00 | 2023-07-11 | ||
| SHENG KE LU SI SHENG WU JI SHU | sc-485076-25g |
Isoamyl DL-Mandelate, |
5421-04-5 | 25g |
￥3099.00 | 2023-09-05 | ||
| A2B Chem LLC | AB73256-5g |
Isopentyl 2-hydroxy-2-phenylacetate |
5421-04-5 | >93.0%(GC) | 5g |
$135.00 | 2024-04-19 |
Isoamyl mandelate Related Literature
-
1. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
-
Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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- Solvents and Organic Chemicals Organic Compounds Benzenoids Benzene and substituted derivatives
- Solvents and Organic Chemicals Organic Compounds Acids/Esters
- Solvents and Organic Chemicals Organic Compounds Aldehyde/Ketone
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