CAS 67845-50-5 4,8-Dimethylnona-3,7-dien-2-ol (HCID 106874)

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Basic information

CAS: 67845-50-5
Standard SMILES: CC(C)=CCCC(C)=CC(C)O
InChIKey: NYPOJSCNHYUZRG-UHFFFAOYSA-N
Molecular formula: C11H20O
Average molar mass: 168.28 g/mol
Monoisotopic mass: 168.15141526

Overview

See also: 4,8-Dimethyl-3,7-nonadien-2-ol (annotation moved to).

Names & identifiers

Preferred name: 4,8-Dimethylnona-3,7-dien-2-ol
IUPAC: 4,8-dimethylnona-3,7-dien-2-ol
English name: 4,8-dimethylnona-3,7-dien-2-ol
Molecular formula: C11H20O
Molecular weight: 168.28

Names & synonyms

4,8-Dimethylnona-3,7-dien-2-olRefChem:5083998-hydroxy-2,6-dimethyl-nona-2,6-dieneSCHEMBL1616971SCHEMBL7687531SCHEMBL281404464,8-Dimethyl-2-hydroxy-nona-3,7-dieneNS000555983,7-Nonadien-2-ol, 4,8-dimethyl-Ai3-38063Einecs 267-321-84,8-DIMETHYL-3,7-NONADIEN-2-OL

Database identifiers

CAS: 67845-50-5
PubChem CID: 106874
DTXSID: DTXSID20867359
EC Number: 267-321-8

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Physicochemical properties

Boiling point: 105 · 105-106 °C(Press: 18 Torr)
Density: 0.863 · 0.863±0.06 g/cm3(Predicted)
FLAVIS Number: 2.252 · 02.252 | 4,8-Dimethyl-3,7-nonadien-2-ol
FEMA: 4102 · 4102 | (+/-)-TRANS- AND CIS-4,8-DIMETHYL-3,7-NONADIEN-2-OL
pka: 14.77 · 14.77±0.20(Predicted)
Odor: 100 % · at 100.00 %. woody pine lemon lime citronellol
Odor Type: woody
JECFA Number: 1841 · 1841
LogP: 3.63 · 3.63
Substances Added to Food (formerly EAFUS): -4 · (+/-)-TRANS- AND CIS-4,8-DIMETHYL-3,7-NONADIEN-2-OL
EWG's Food Scores: 1 · 1
FDA UNII: 4 O445600AL · 4O445600AL
EPA Substance Registry System: 3 · 3,7-Nonadien-2-ol, 4,8-dimethyl- (67845-50-5)
TSCA: TSCA listed