(S)-(-)-1-Phenylethanol - 10mM in DMSO , CAS No.1445-91-6

CAS: 1445-91-6 Cat. No.: S421634 Molecular Weight: 122.16 Beilstein Registry Number: 2039797 EC Number: 604-424-2

GRADE & PURITY 10mM in DMSO

Synonyms

Benzenemethanol, .alpha.-methyl-, (.alpha.S)- | J-501784 | EX-A4418 | J-007970 | (S)-1-Phenethyl alcohol | (s)-1-phenyl-1-ethanol | MFCD00064264 | Z360055168 | A 41-304 | (-)-(S)-1-PHENYLETHANOL | Q26841260 | 2MIC4QLY2X | (1S)-1-Phenylethan-1-Ol | (1S)-1-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs,FedEx DG Service

Specifications

Synonyms

Benzenemethanol, .alpha.-methyl-, (.alpha.S)- | J-501784 | EX-A4418 | J-007970 | (S)-1-Phenethyl alcohol | (s)-1-phenyl-1-ethanol | MFCD00064264 | Z360055168 | A 41-304 | (-)-(S)-1-PHENYLETHANOL | Q26841260 | 2MIC4QLY2X | (1S)-1-Phenylethan-1-Ol | (1S)-1-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)O
• IUPAC Name: (1S)-1-phenylethanol
• InChIKey: WAPNOHKVXSQRPX-ZETCQYMHSA-N
• INCHI: 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)O
• WGK Germany: 3
• RTECS: DO9275000
• UN Number: 2937
• Packing Group: III
• Molecular Weight: 122.16
• Beilstein: 2039797
• Reaxy-Rn: 1905149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905149&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: 1-phenylethanol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Sult1a1 Aryl sulfotransferase (136 Activities)

Discover Target: Sult1a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.526-1.528
• Specific Rotation[α]: -43 ° (neat)
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 85℃
• Boil Point(°C): 98 °C/20 mmHg
• Melt Point(°C): 9-11°C
• Molecular Weight: 122.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 74.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Miao Chen, Xiaole Li, Jinfan Li, Chunyan Liu, Ajuan Yu, Shusheng Zhang.  (2023)  Highly enantioseparation in membrane-supported one-dimensional metal–organic framework hollow nanotube array prepared via mussel-inspired chemistry.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.125704]

2. Weican Wang, Ling Li, Xiaoda Wang, Ting Qiu, Jianhao Yang, Changshen Ye.  (2021)  Reaction kinetic studies on the immobilized-lipase catalyzed enzymatic resolution of 1-phenylethanol transesterification with ethyl butyrate.  BIOCATALYSIS AND BIOTRANSFORMATION,      [PMID:] [10.1080/10242422.2020.1855150]

3. Dun Deng, Yun Zhang, Aijun Sun, Yunfeng Hu.  (2016)  Enantio-selective preparation of (S)-1-phenylethanol by a novel marine GDSL lipase MT6 with reverse stereo-selectivity.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(16)62505-6]

4. Geling Kuang, Jinchao Hou, Zichen Wang, Lixue Zhao, Yuxiao Feng, Hongwu Wang, Jiandong Cui.  (2026)  Spatial localization immobilization of metals and enzymes at Pickering emulsion droplet interfaces for chemo-enzymatic cascade catalysis.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41500101] [10.1016/j.jcis.2026.139840]