3-Methyl-2-buten-1-ol - analytical standard, ≥99.5%(GC) , CAS No.556-82-1

CAS: 556-82-1 Cat. No.: M106455 Molecular Weight: 86.13 Beilstein Registry Number: 1633479 EC Number: 209-141-4

GRADE & PURITY Analytical standard, ≥99.5%(GC)

Synonyms

3-Methyl-2-buten-1-ol, >=98%, FG | NCGC00257241-01 | s3123 | ISOPENT-2-EN-1-OL | 3-Methyl-2-buten-1-ol, 99% | 3-Methyl-2-butene-1-ol | MFCD00002916 | CAS-556-82-1 | InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H | .gamma.,.gamma.-Dimethylallyl alcohol | FT-06

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Methyl-2-buten-1-ol, >=98%, FG | NCGC00257241-01 | s3123 | ISOPENT-2-EN-1-OL | 3-Methyl-2-buten-1-ol, 99% | 3-Methyl-2-butene-1-ol | MFCD00002916 | CAS-556-82-1 | InChI=1/C5H10O/c1-5(2)3-4-6/h3, 6H, 4H2, 1-2H | .gamma., .gamma.-Dimethylallyl alcohol | FT-06

Specifications & Purity

analytical standard, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%(GC)

Names and Identifiers

• Pubchem Sid: 528758995
• Canonical Smiles: CC(=CCO)C
• IUPAC Name: 3-methylbut-2-en-1-ol
• InChIKey: ASUAYTHWZCLXAN-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
• Isomeric SMILES: CC(=CCO)C
• WGK Germany: 1
• RTECS: EM9472500
• UN Number: 1987
• Molecular Weight: 86.13
• Beilstein: 1633479
• Reaxy-Rn: 741871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.442-1.444
• Flash Point(°F): 43℃
• Flash Point(°C): 43℃
• Boil Point(°C): 140°C
• Molecular Weight: 86.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 51.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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. Yujiao Cheng, Leng Han, Linhua Huang, Xiang Tan, Houjiu Wu, Guijie Li.  (2023)  Association between flavor composition and sensory profile in thermally processed mandarin juices by multidimensional gas chromatography and multivariate statistical analysis.  FOOD CHEMISTRY,      [PMID:37030207] [10.1016/j.foodchem.2023.136026]

2. Cong Qiu, Yang Liu, Yangbao Wu, Linguo Zhao, Jianjun Pei.  (2022)  Functional Characterization and Screening of Promiscuous Kinases and Isopentenyl Phosphate Kinases for the Synthesis of DMAPP via a One-Pot Enzymatic Cascade.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  23  (21): (12904).  [PMID:36361694] [10.3390/ijms232112904]

3. Cong Qiu, Yang Liu, Yangbao Wu, Linguo Zhao, Jianjun Pei.  (2021)  Biochemical Characterization of a Novel Prenyltransferase from Streptomyces sp. NT11 and Development of a Recombinant Strain for the Production of 6-Prenylnaringenin.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34793146] [10.1021/acs.jafc.1c06094]

4. Fen Xue, Yabin Zhang, Fengwei Zhang, Xiaomin Ren, Hengquan Yang.  (2017)  Tuning the Interfacial Activity of Mesoporous Silicas for Biphasic Interface Catalysis Reactions.  ACS Applied Materials & Interfaces,      [PMID:28195458] [10.1021/acsami.6b16605]

5. Qianchun Zhang, Xixi Long, Shan Tang, Li Jiang, Zhaoru Ban, Yanju Chen, Runkun Zhang.  (2024)  Enhanced Cataluminescence Sensor Based on SiO2/MIL-53(Al) for Detecting Isobutylaldehyde.  MOLECULES,      [PMID:39064866] [10.3390/molecules29143287]

6. Yujiao Cheng, Min Zhang, Leng Han, Guijie Li, Min Hong, Hua Wang, Houjiu Wu, Linhua Huang.  (2025)  Investigating the influence of insoluble pulp particles on flavor retention and characterization of freshly squeezed and pasteurized mandarin juice.  FOOD RESEARCH INTERNATIONAL,      [PMID:40263853] [10.1016/j.foodres.2025.116237]

7. Qianchun Zhang, Yuxian Zhao, Zhaoru Ban, Li Jiang, Shan Tang.  (2024)  Synthesis of Mesoporous SiO2 Nanomicrospheres for the Efficient Cataluminescence Sensing of Isobutyraldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02931]

8. Li Guangjian, Liang Hui, Gao Ruichen, Qin Ling, Xu Pei, Huang Mingtao, Zong Min-Hua, Cao Yufei, Lou Wen-Yong.  (2024)  Yeast metabolism adaptation for efficient terpenoids synthesis via isopentenol utilization.  Nature Communications,  15  (1): (1-12).  [PMID:39537637] [10.1038/s41467-024-54298-8]

9. Kefa Hu, Zhipeng Qi, Xiaode Huang, Lei Wang, Xiaomeng Zhang, Shaoheng Tang.  (2026)  De novo biosynthesis of lavandulol and lavandulyl acetate in Escherichia coli.  JOURNAL OF BIOTECHNOLOGY,      [PMID:41619942] [10.1016/j.jbiotec.2026.01.014]

10. Guangjian Li, Pan Li, Zhiyao Wang, Jiayan Lyu, Mei Li, Pengsheng Yang, Jingwen Zhou, Yufei Cao, Wen-Yong Lou.  (2026)  Rewiring prenyl donor supply for orthogonal synthesis of prenylated compounds in yeast.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.173977]