2-Methylundecanol

HCID 66341

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 10522-26-6
Standard SMILES: CCCCCCCCCC(C)CO
InChIKey: FGZXHVORLPLICA-UHFFFAOYSA-N
Molecular formula: C12H26O
Average molar mass: 186.33 g/mol
Monoisotopic mass: 186.19836545

Overview

fragrance; structure in first source

Names & identifiers

Preferred name: 2-Methylundecanol
IUPAC: 2-methylundecan-1-ol
English name: 2-Methyl-1-undecanol
Molecular formula: C12H26O
Molecular weight: 186.33

Names & synonyms

2-MethylundecanolRefChem:880182-Methyl-1-undecanol10522-26-61-Undecanol, 2-methyl-2-methylundecan-1-ol2-methyl-undecan-1-olB2321D186B2-methyl-undecanolUNII-B2321D186B2-methyl undecanolEINECS 234-067-4

Show more names

ALCOHOL C 12 MNA2-Methyl-1-undecano

SCHEMBL1838450SCHEMBL5683929SCHEMBL6908570SCHEMBL9512134DTXSID20864287MFCD00046770AKOS006241437NS00013007

Database identifiers

CAS: 10522-26-6
PubChem CID: 66341
DTXSID: DTXSID20864287
UNII: B2321D186B
EC Number: 234-067-4
Nikkaji: J212.451C

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 9
Heavy atoms: 13
Formal charge: 0
Complexity: 91.1

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 16.85 °C · 16.85°C (estimate)
Boiling point: 250.85 °C · 250.85°C (estimate)
Density: 0.83 · 0.8300
refractive index: 1.4382 · 1.4382
pka: 15.04 · 15.04±0.10(Predicted)
Odor: balsam
Cosmetics Ingredients Functions: PERFUMING
LogP: 4.759 · 4.759 (est)
EWG's Food Scores: 1 · 1
FDA UNII: 2321 D186B · B2321D186B
EPA Substance Registry System: 1 · 1-Undecanol, 2-methyl- (10522-26-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 88 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 1-Undecanol, 2-methyl-

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Undecanol, 2-methyl-: ACTIVE

Applications · 1 item

Uses2-methyl undecanol is occasionally used in perfume compositions, mainly as a blender/ modifier in delicate floral fragrance types (Lily, Rose, Peony, Freesia, etc.). It does not contribute much odor, but its natural-waxy effect is appreciated in those rare cases.