SDF/Mol File of 3-Methyl-1-butanol (C5H12O)

Structure Data File (SDF/MOL File) Description

---

chemical table area

Search Another SDF·MOL File

Enter another compound to search for SDF·MOL file:

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying 3-Methyl-1-butanol Molecule

• Chemical structure of 3-Methyl-1-butanol

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Methyl-1-butanol is available in chemical structure page of 3-Methyl-1-butanol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 3-Methyl-1-butanol

  The molecular weight of 3-Methyl-1-butanol is available in molecular weight page of 3-Methyl-1-butanol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 3-Methyl-1-butanol

  The chemical formula of 3-Methyl-1-butanol is given in chemical formula page of 3-Methyl-1-butanol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of 3-Methyl-1-butanol

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Methyl-1-butanol is:

  InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

  It can provide a standard way to encode the molecular information of 3-Methyl-1-butanol to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-Methyl-1-butanol is:

  InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 3-Methyl-1-butanol, but it needs to be linked to the full InChI to get back to the original structure of the 3-Methyl-1-butanol since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 3-Methyl-1-butanol

  The 3-Methyl-1-butanol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Methyl-1-butanol including the registry numbers are listed below, if available:

  • BBV-46883682
  • 3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%
  • 3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard
  • 3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)
  • 3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)
  • 3-Methylbutanol, BioReagent, for molecular biology, >=98.5%
  • Z955123582
  • F0001-0367
  • I14-14690
  • 3-Methyl-1-butanol, JIS special grade, >=98.0%

  • 3-Methyl-1-butanol, ACS, 98.5% min. 500ml
  • 3-Methyl-1-butanol, SAJ first grade, >=96.0%
  • NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE
  • 3-Methyl-1-butanol, ReagentPlus(R), >=99%
  • 3-Methyl-1-butanol, biotech. grade, >=99%
  • 3-Methyl-1-butanol, ACS reagent, >=98.5%
  • I0289
  • 3-Methyl-1-butanol, technical grade, 95%
  • 3-Methyl-1-butanol, reagent grade, 98%
  • CAS-123-51-3

  • 3-Methyl-1-butanol, anhydrous, >=99%
  • 3-Methyl-1-butanol, analytical standard
  • TRA-0206228
  • Isoamyl alcohol, natural, >=98%, FG
  • 3-Methyl-1-butanol, p.a., 99.8%
  • 3-Methyl-1-butanol, mixture of isomers
  • RTR-003692
  • NATURAL ISOAMYL ALCOHOL P & F
  • 3-Methyl-1-butanol, LR, >=98%
  • LMFA05000108

  • ANW-18132
  • 7340AF
  • 3-Methylbutanol, analytical standard
  • Isoamyl alcohol (3-methyl butanol)
  • 3-METHYL-1-BUTANOL, REAG
  • 6423-06-9 (magnesium salt)
  • HMDB06007
  • Isoamyl alcohol, >=98%, FG
  • Jsp001579
  • 123-51-3 (Parent)

  • QSPL 002
  • 3-Methyl-1-butanol, 98%
  • ISOAMYL ALCOHOL, ACS
  • DEM9NIT1J4
  • 6423-06-9
  • Butanol, 3-methyl-
  • 3-methylbutane-1-ol
  • 3-methyl 1-butanol
  • potato-spirit oil
  • 3-methyl butanol

  • 3-methylbutanoI
  • Isopentylalkohol
  • isopentylalcohol
  • isoamyl-alcohol
  • Isopentyl alcohol (8CI)
  • Magnesium bis(3-methylbutan-1-olate)
  • Isoamyl alcohol (primary and secondary)
  • MFCD00002934
  • 3-METHYL-BUTAN-(1)-OL
  • Huile de fusel

  • Fuseloel
  • Butan-1-ol, 3-methyl
  • 3-Methyl-Butan-1-Ol
  • Methyl-3-butan-1-ol
  • FEMA No. 2057
  • 3-Metil-butanolo [Italian]
  • Alcool isoamylique [French]
  • 3-methyl-Butanol
  • Iso-amylalkohol [German]
  • Amylowy alkohol [Polish]

  • Alcool amilico [Italian]
  • Isoamyl alkohol [Czech]
  • FEMA Number 2057
  • Isoamyl alcohol, primary
  • 1-Hydroxy-3-Methylbutane
  • Isoamyl alcohol (natural)
  • isopentan-1-ol
  • i-Amyl Alcohol
  • 3-Metil-butanolo
  • Primary isoamyl alcohol

  • Isoamyl alkohol
  • Amylowy alkohol
  • Alcool amilico
  • Fermentation amyl alcohol
  • Alcool isoamylique
  • ISOAMYLALCOHOL
  • 2-Methyl-4-butanol
  • Iso-amyl alcohol
  • Isobutyl carbinol
  • Iso-amylalkohol

  • Fusel Oil
  • Isobutylcarbinol
  • Isoamylol
  • 1-Butanol, 3-methyl-
  • 123-51-3
  • 3-Methylbutanol
  • Isopentanol
  • Isopentyl alcohol
  • Isoamyl alcohol
  • 3-Methyl-1-butanol

---

3-Methyl-1-butanol Identification Summary Frequently Asked Questions (FAQs)

What’s the 3-Methyl-1-butanol formula?
C5H12O
How many atoms and what elements are included in the 3-Methyl-1-butanol molecule?
18 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 3-Methyl-1-butanol structure?
17 bond(s) - 5 non-H bond(s), 2 rotatable bond(s), 1 hydroxyl group(s), and 1 primary alcohol(s)
What’s the 3-Methyl-1-butanol’s molar mass?
88.14818 g/mol
What’s the SMILES structure of 3-Methyl-1-butanol?
CC(C)CCO
What’s the InChI code of 3-Methyl-1-butanol?
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
What’s the InChIKey format of 3-Methyl-1-butanol?
PHTQWCKDNZKARW-UHFFFAOYSA-N

265 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).