CAS 624-51-1 3-Nonanol (HCID 12216)

Overview

Nonan-3-ol is a secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has a role as a rat metabolite. It is a nonanol and a secondary alcohol.

Names & identifiers

Preferred name: 3-Nonanol
IUPAC: nonan-3-ol
English name: 3-NONANOL
Molecular formula: C9H20O
Molecular weight: 144.25

Names & synonyms

3-NONANOL624-51-1HexylethylcarbinolEthylhexylcarbinolEthyl hexyl carbinolNONANOL-3EINECS 210-850-6UNII-047779Z489DL-NONAN-3-OLAI3-37211DTXSID50862317047779Z489

Show more names

DL-3-NONANOL3-Nonanol>3-Nonanol,98%3-NONYL ALCOHOL3-HydroxynonaneN-HEXYLETHYLCARBINOLETHYL HEXYL CARBINEL

RefChem:95068(+-)-3-NONANOLDTXCID908111023-NONANOL, (+-)-210-850-6GYSCXPVAKHVAAY-UHFFFAOYSA-Nnonan-3-olMFCD00014411

Database identifiers

CAS: 624-51-1
PubChem CID: 12216
DTXSID: DTXSID50862317
ChEMBL: CHEMBL487999
ChEBI: CHEBI:165508
UNII: 047779Z489
EC Number: 210-850-6
Nikkaji: J96.507C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 61.7

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Flavoring AgentsEU Flavoring substances

Solubility0.315 mg/mL at 25 °C

Boiling Point195.00 °C. @ 760.00 mm Hg

Physicochemical properties

Melting point: 22 °C · 22°C
Boiling point: 192 · 192-194 °C(lit.)
Density: 0.824 g/mL · 0.824 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.431
FLAVIS Number: 2.19 · 02.190 | Nonan-3-ol
Flash point: 79 °C · 79°C
storage temp.: 30 °C · Store below +30°C.
solubility: Very slightly soluble in water, soluble in alcohol and oils.
pka: 15.44 · 15.44±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
Odor: Herbaceous, mildly spicy-earthy, but overall sweet and oily odor
Odor Type: herbal
Water Solubility: 288.4 mg/L · 288.4mg/L(temperature not stated)
BRN: 1719453 · 1719453
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChIKey: GYSCXPVAKHVAAY-UHFFFAOYSA-N
SMILES: OC(CCCCCC)CC
LogP: 3.23 · 3.230 (est)
CAS DataBase Reference: 624 · 624-51-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 47779 Z489 · 047779Z489
EPA Substance Registry System: 3 · 3-Nonanol (624-51-1)
UNSPSC Code: 12352104 · 12352104
NACRES: 22 · NA.22
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: N
Risk Statements: 51 · 51/53
Safety Statements: 61 · 61
RIDADR: 3082 · UN 3082 9/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2905 · 2905 19 00
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 3-Nonanol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Nonanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Nonanol: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9/PG 3
hs_code: 2905 19 00
risk_code: 51/53
Signal word: Warning
hazard_code: N
safety_code: 61
Storage Class: 10 - Combustible liquids
Hazard statements: H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

General Manufacturing Information3-Nonanol: ACTIVE

Applications · 1 item

Uses3-nonanol has been used in perfume compositions mainly because it was inexpensive, derived from a large-scale manufactured industrial chemical, but it has also served as intermediate in the manufacture of a number of new perfume chemicals, including the hydroxylated alcohols for Lavender and Jasmin type odors.As long as this material is available at a very low cost, it can probably find use in low-cost detergent perfumes, etc. as supporting note for fresh-herbaceous fragrances, for odor power and in fantasy fragrances.