Basic information
- CAS
1914-58-5- Standard SMILES
O=C(O)C/C=C\c1ccccc1- InChIKey
PSCXFXNEYIHJST-DAXSKMNVSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Names & identifiers
- Preferred name
- 3-Butenoic acid, 4-phenyl-, (3Z)-
- IUPAC
- (Z)-4-phenylbut-3-enoic acid
- English name
- trans-Styrylacetic acid
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
3-Butenoic acid, 4-phenyl-, (3Z)-59744-46-6UNII-77ZO6UV6WY77ZO6UV6WYRefChem:198255(Z)-4-phenylbut-3-enoic acidUNII-34WSP69ABKSCHEMBL582727(Z)-4-phenylbut-3-enoicacid(z)-4-phenyl-but-3-enoic acid(3Z)-4-phenyl-3-butenoic acidNSC172584
Show more names
(E)-4-phenylbut-3-enoic acid4-PHENYL-3-BUTENOIC ACIDSTYRYLACETIC ACIDCinnamylformic acidrans-Styrylaceticacitrans-Styrlacetic AcidTRANS-STYRYLACETIC ACIDtrans-Styrilacetic acid(E)-4-phenyl-3-buteneacidtrans-Styrylacetic acid,96%
Q27266616
Database identifiers
- CAS
1914-58-5、59744-46-6- PubChem CID
- 6436799
- UNII
- 77ZO6UV6WY
- Nikkaji
- J2.507.382G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 84 · 84-86 °C(lit.)
- Boiling point
- 228.88 °C · 228.88°C (rough estimate)
- Density
- 1.0281 · 1.0281 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Refrigerator (+4°C)
- form
- Crystalline Powder or Needles
- pka
- 4.46 · 4.46±0.10(Predicted)
- color
- White to yellow-brown
- InChI
- 1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+
- InChIKey
- PSCXFXNEYIHJST-QPJJXVBHSA-N
- SMILES
- OC(=O)C\C=C\c1ccccc1
- FDA UNII
- 34 WSP69ABK · 34WSP69ABK
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usestrans-Styrylacetic acid (4-Phenyl-3-butenoic acid) was used as mechanism-based inhibitor of Peptidylglycine α-hydroxylating monooxygenase.
General DescriptionThe polarized IR spectra of the hydrogen bond system in trans-styrylacetic acid has been studied.
Suppliers64 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…