(S)-(+)-3-Methyl-1-pentanol

HCID 641003

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Basic information

CAS: 42072-39-9
Standard SMILES: CC[C@H](C)CCO
InChIKey: IWTBVKIGCDZRPL-LURJTMIESA-N
Molecular formula: C6H14O
Average molar mass: 102.17 g/mol
Monoisotopic mass: 102.10446507

Names & identifiers

Preferred name: (S)-(+)-3-Methyl-1-pentanol
IUPAC: (3S)-3-methylpentan-1-ol
English name: (S)-(+)-3-METHYL-1-PENTANOL
Molecular formula: C6H14O
Molecular weight: 102.17

Names & synonyms

(S)-(+)-3-Methyl-1-pentanolDTXSID10348844RefChem:1051129DTXCID4029991642072-39-9(3S)-3-methylpentan-1-olMFCD00135167(S)-3-Methyl-1-pentanol(S)-3-methylpentanol3-Methyl-1-pentanol #SCHEMBL2171713SCHEMBL7361650

Show more names

(3S)-3-Methyl-1-pentanol1-Pentanol, 3-methyl-, (3S)-(S)-(+)-3-Methyl-1-pentanol>(S)-(+)-3-METHYL-1-PENTANOL 98+%

AKOS015840016FM60299BS-22587SY107986M0963

Database identifiers

CAS: 42072-39-9
PubChem CID: 641003
DTXSID: DTXSID10348844
Nikkaji: J1.291.728G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 35

Experimental & physicochemical properties

Kovats Retention Index1557

Physicochemical properties

Boiling point: 152 °C · 152 °C
Density: 0.83 · 0.83
refractive index: 8.7 ° · 8.7 ° (C=neat)
form: clear liquid
pka: 15.21 · 15.21±0.10(Predicted)
color: Colorless to Almost colorless
LogP: 1.702 · 1.702 (est)
CAS DataBase Reference: 42072 · 42072-39-9
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
RIDADR: 1987 · 1987
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2905190098 · 2905190098

Safety & regulation

Safety data

ridadr: 1987
hs_code: 2905190098
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_class: 3
packing_group: III
Hazard statements: H226-H315-H319
Precautionary statements: P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501