6-Methylheptan-3-ol
Basic information
- CAS
18720-66-6- Standard SMILES
CCC(O)CCC(C)C- InChIKey
MNBIBGDICHMQFN-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Overview
6-Methylheptan-3-ol is a secondary alcohol.
Names & identifiers
- Preferred name
- 6-Methylheptan-3-ol
- IUPAC
- 6-methylheptan-3-ol
- English name
- 6-METHYL-3-HEPTANOL
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
6-Methylheptan-3-ol6-Methyl-3-heptanol18720-66-63-Heptanol, 6-methyl-EINECS 242-532-8DTXSID50864851RefChem:543989DTXCID50813324242-532-82-Methyl-5-heptanolMFCD00046682SCHEMBL108677
Show more names
NISTC187206666-methyl-3-heptanoETHYLISOAMYLCARBINOL6-methyl-heptan-3-ol6-Methyl-3-Heptanol,~92%
SCHEMBL1191513SCHEMBL4397669SCHEMBL7540199SCHEMBL28477030MNBIBGDICHMQFN-UHFFFAOYSA-CHEBI:1867456-Methyl-3-heptanol, AldrichCPRLMFA05000482
Database identifiers
- CAS
18720-66-6- PubChem CID
- 86783
- DTXSID
DTXSID50864851- ChEBI
CHEBI:186745- EC Number
- 242-532-8
- Nikkaji
- J110.662G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 59.6
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
Physicochemical properties
- Melting point
- -61 °C · -61 °C
- Boiling point
- 169 °C · 169 °C
- Density
- 0.82 · 0.82
- refractive index
- 1.3995 · 1.3995 (estimate)
- Flash point
- 38 °C · 38 °C
- pka
- 15.28 · 15.28±0.20(Predicted)
- form
- solid
- Odor
- Oily-floral but rather harsh and unnatural odor of poor tenacity
- Water Solubility
- Very slightly soluble in water
- Henry's Law Constant
- 8.8 · 8.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
- InChIKey
- MNBIBGDICHMQFN-UHFFFAOYSA-N
- SMILES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2905190098
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses6-Methyl-3-heptanol has been used in industrial perfumes as a masking agent, because it is very inexpensive, a good solvent, and abundantly available. It also serves as a starting material for the manufacture of a number of other perfume chemicals.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 6-Methylheptan-3-ol is a secondary alcohol.
Suppliers
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Related reactions
2 records
Compound notes
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