1-Heptadecanol

HCID 15076CAS 1454-85-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCCCCCCCCO
InChIKey: GOQYKNQRPGWPLP-UHFFFAOYSA-N
Molecular formula: C17H36O
Average molar mass: 256.5 g/mol
Monoisotopic mass: 256.27661577

Overview

Heptadecan-1-ol is a long-chain primary fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a volatile oil component, a plant metabolite and a fungal metabolite. It is a heptadecanol and a long-chain primary fatty alcohol.

Names & identifiers

Preferred name: 1-Heptadecanol
IUPAC: heptadecan-1-ol
English name: 1-HEPTADECANOL
Molecular formula: C17H36O
Molecular weight: 256.47

Names & synonyms

1-HeptadecanolHeptadecan-1-oln-heptadecyl alcoholn-Heptadecanol-1UNII-N3IL85TMCXEINECS 215-932-5MARGARIC ALCOHOLnHeptadecanolHEPTADECANOL, 1-N3IL85TMCXAI3-01234NSC 3921

Show more names

n-Heptadecanol1-HydroxyheptadecaneHEPTADECYL ALCOHOLSKL639ALCOHOL C17Heptsdecanol1-Heptadecanol>

DTXSID3051460NSC-3921CHEBI:77470RefChem:75849DTXCID208323GOQYKNQRPGWPLP-UHFFFAOYSA-N1454-85-9Heptadecanol

Database identifiers

CAS: 1454-85-9、52783-44-5
PubChem CID: 15076
DTXSID: DTXSID3051460
ChEMBL: CHEMBL278989
ChEBI: CHEBI:77470
UNII: N3IL85TMCX
EC Number: 215-932-5
Nikkaji: J7.496I

Properties

Computed structural properties

XLogP: 7.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 15
Heavy atoms: 18
Formal charge: 0
Complexity: 134

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure0.00000261 [mmHg]

Physical DescriptionCrystalline lump; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 51 · 51-55 °C (lit.)
Boiling point: 308.5 °C · 308.5 °C
Density: 0.836 · 0.836
refractive index: 1.4324 · 1.4324 (estimate)
FLAVIS Number: 2.154 · 02.154 | Heptadecan-1-ol
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 50 mg/mL, · chloroform: soluble50mg/mL, clear, colorless
pka: 15.2 · 15.20±0.10(Predicted)
form: Crystalline Powder or Crystals
color: White to almost white
Water Solubility: 25.6 ug/L · <=25.6ug/L(25 ºC)
BRN: 1702195 · 1702195
Henry's Law Constant: 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChIKey: GOQYKNQRPGWPLP-UHFFFAOYSA-N
LogP: 7.462 · 7.462 (est)
CAS DataBase Reference: 1454 · 1454-85-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 IL85TMCX · N3IL85TMCX
EPA Substance Registry System: 1 · 1-Heptadecanol (1454-85-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 3900000 · MI3900000
TSCA: TSCA listed
HS Code: 29051990 · 29051990

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 95.8% (92 of 96) of all reports.

Not Classified

Aggregated GHS information provided per 96 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

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

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See 1-Docosanol.

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
tsca: TSCA listed
rtecs: MI3900000
hs_code: 29051990
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Heptadecanol: ACTIVE

Applications

UsesOrganic synthesis, plasticizer, intermediates, perfume fixatives, soaps and cosmetics, manufacture of wetting agents and detergents.

General DescriptionThe polymorphism of 1-heptadecanol was studied by differential scanning calorimetry (DSC), X-ray powder diffraction, Raman scattering and infrared spectroscopy (IR).