Basic information
- CAS
31367-46-1- Standard SMILES
CCCCC(C)C(C)O- InChIKey
SZERMVMTUUAYML-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 3-Methyl-2-heptanol
- IUPAC
- 3-methylheptan-2-ol
- English name
- 3-Methyl-2-heptanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
3-METHYL-2-HEPTANOL31367-46-12-Heptanol, 3-methyl-NSC 92762DTXSID90871367RefChem:5036632-Heptanol, 3-methyl-(8CI)DTXCID408190372-Heptanol, 3-methyl-(8CI)(9CI)654-452-43-methylheptan-2-ol3-methyl-heptan-2-ol
Show more names
NSC92762SCHEMBL1657122SCHEMBL2321904SCHEMBL3940035SCHEMBL6681286LMFA05000479NSC-92762AKOS011020296
Database identifiers
- CAS
31367-46-1- PubChem CID
- 35784
- DTXSID
DTXSID90871367- EC Number
- 654-452-4
- Nikkaji
- J110.656B
Properties
Computed structural properties
- XLogP
- 2.7
- 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
- 61.6
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -114 °C · -114°C
- Boiling point
- 166.15 °C · 166.15°C
- Density
- 0.8177 · 0.8177
- refractive index
- 1.4199 · 1.4199
- pka
- 15.12 · 15.12±0.20(Predicted)
- Henry's Law Constant
- 7.8 · 7.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Dielectric constant
- 7.33 · 7.3300000000000001
- LogP
- 2.565 · 2.565 (est)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H315-H318
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H315-H318
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers4 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
BOC Sciences[email protected]
BOC Sciences+1-631-485-4226 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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