ContaminantDB: 1-DECANOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:04 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005280

Identification

Common Name

1-DECANOL

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Decanol	ChEBI
Capric alcohol	ChEBI
Caprinic alcohol	ChEBI
N-Decan-1-ol	ChEBI
N-Decanol	ChEBI
N-Decyl alcohol	ChEBI
Nonylcarbinol	ChEBI
1-Decanol (acd/name 4.0)	HMDB
Agent 504	HMDB
Alcohol C-10	HMDB
Alcohol C10	HMDB
Alfol 10	HMDB
Antak	HMDB
Decan-1-ol	HMDB
Decanol	HMDB
Decanol-(1)	HMDB
Decyl N- alcohol	HMDB
Decylic alcohol	HMDB
Epal 10	HMDB
Lorol C10	HMDB
N-Decatyl alcohol	HMDB
Nonyl acarbinol	HMDB
Panorama	HMDB
Paranol	HMDB
Primary decyl alcohol	HMDB
Royaltac	HMDB
Royaltac m-2	HMDB
Royaltac-85	HMDB
N-Decyl alcohol, titanium salt	HMDB
N-Decyl alcohol, sodium salt	HMDB
N-Decyl alcohol, aluminum salt	HMDB
N-Decyl alcohol, magnesium salt	HMDB
Decyl alcohol	ChEBI

Chemical Formula

C₁₀H₂₂O

Average Molecular Mass

158.281 g/mol

Monoisotopic Mass

158.167 g/mol

CAS Registry Number

112-30-1

IUPAC Name

decan-1-ol

Traditional Name

decanol

SMILES

CCCCCCCCCCO

InChI Identifier

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

InChI Key

MWKFXSUHUHTGQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty alcohol (CHEBI:28903 )
Fatty alcohols (C01633 )
Pesticides (C01633 )
Fatty alcohols (LMFA05000062 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	4.24	ALOGPS
logP	3.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.74 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-014i-9550000000-f65b23bed3c7332ceee0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-977ade63abeaf44185e1	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-4900000000-330dbcd21a1b1614fd5c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-c952708ac925d4cc26ee	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-9550000000-f65b23bed3c7332ceee0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9300000000-4f25974761a05f07fb5b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-a0ff161ecca9705cccf8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-22d5c1bf7e2f98f12a5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-066r-1900000000-2a2cfd23706a05662734	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aor-1900000000-b5a1bff81d20fca506fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-94ae00dedd4b2c0e1470	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-0006-4900000000-46512c8da212f02c4520	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0a4l-9000000000-30ef9f97c51d859228de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-809358e8e81b71b6637c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-1d90a5292f22c4b6647f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-87aff9ba820066d5eecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-bfa5e6b3603e54d852e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8715d4ce9ae4d38e61fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-525584847451aad5b720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002p-9500000000-716f14aed4e58223fa3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-9100000000-2f897fafba3e3f2158d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-38aa5bf5b02583ded1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d43ed4e45d2bc52056c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bd409bb26135f37b4c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-d4baf00602259714506d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-ad40a15e127bab4769cb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-272f50a180ec299d0ec7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum