Basic Information |
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| Product Name： | 3-PHENYLBUTYRIC ACID |
| CAS： | 4593-90-2 |
| English Synonyms： | (+/-)-3-PHENYLBUTYRIC ACID ; ATTERCOP-CHM AT127465 ; 3-PHENYLBUTANOIC ACID ; ZERENEX ZX-OA000693 ; 3-PHENYLBUTYRIC ACID ; OTAVA-BB 1042017 ; (+/-)-BETA-METHYLHYDROCINNAMIC ACID ; ZYLEXA-PHARM ZP-TV000693 ; RARECHEM AL BE 0683 ; EMOLECULES 479201 |
| MDL Number.： | MFCD00002725 |
| H bond acceptor： | 2 |
| H bond donor： | 1 |
| Smile： | C1(=CC=CC=C1)C(CC(=O)O)C |
| InChi： | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChiKey： | InChIKey=ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
Property |
|
| Melting Point： | 35-38 DEG C(LIT) |
| Boiling Point： | 170-172 DEG C/20 MMHG(LIT) |
| Density： | 1.515g/mLat25°C(lit.) |
| Physical Property： | FLASHPOINT: 110 DEG C FLASHPOINT: 230 DEG F |
| Comments： | OTHER NOTES: TANDEM MASS SPECTROMETRY DATA INDEPENDENTLY GENERATED BY SCRIPPS CENTER FOR METABOLOMICS IS AVAILABLE TO VIEW OR DOWNLOAD IN PDF. 116807.PDF TESTED METABOLITES ARE FEATURED ON SCRIPPS CENTER FOR METABOLOMICS METLIN METABOLITE DATABASE. TO LEARN MORE, VISIT SIGMA.COM/METLIN UNSPSC: 12352100 WGK: 3 |
Safety information |
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| WGK Germany： | 3 |
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