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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:23 UTC

Update Date

2023-02-21 17:20:25 UTC

HMDB ID

HMDB0031335

Secondary Accession Numbers

HMDB31335

Metabolite Identification

Common Name

2-Chloro-1-propanol

Description

2-Chloro-1-propanol, also known as propylene chlorohydrin, belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Based on a literature review very few articles have been published on 2-Chloro-1-propanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Chloropropyl alcohol	HMDB
Propylene chlorohydrin	HMDB
Propylenechlorohydrin	HMDB
2-Chloro-1-propanol	MeSH

Chemical Formula

C₃H₇ClO

Average Molecular Weight

94.54

Monoisotopic Molecular Weight

94.018542553

IUPAC Name

2-chloropropan-1-ol

Traditional Name

2-chloro-1-propanol

CAS Registry Number

78-89-7

SMILES

CC(Cl)CO

InChI Identifier

InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3

InChI Key

VZIQXGLTRZLBEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Chlorohydrin
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031335)
Cytoplasm (HMDB: HMDB0031335)

Source

Endogenous

Endogenous (HMDB: HMDB0031335)

Exogenous

Food

Food (HMDB: HMDB0031335)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	133.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	138200 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.268 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	164 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.56	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-3	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	1	ChemAxon
Refractivity	22.02 m³·mol⁻¹	ChemAxon
Polarizability	9.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	122.873	30932474
DeepCCS	[M-H]-	120.977	30932474
DeepCCS	[M-2H]-	156.401	30932474
DeepCCS	[M+Na]+	130.539	30932474
AllCCS	[M+H]+	124.5	32859911
AllCCS	[M+H-H2O]+	120.2	32859911
AllCCS	[M+NH4]+	128.6	32859911
AllCCS	[M+Na]+	129.8	32859911
AllCCS	[M-H]-	139.2	32859911
AllCCS	[M+Na-2H]-	144.8	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-1-propanol	CC(Cl)CO	1291.6	Standard polar	33892256
2-Chloro-1-propanol	CC(Cl)CO	672.5	Standard non polar	33892256
2-Chloro-1-propanol	CC(Cl)CO	722.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-1-propanol,1TMS,isomer #1	CC(Cl)CO[Si](C)(C)C	884.5	Semi standard non polar	33892256
2-Chloro-1-propanol,1TBDMS,isomer #1	CC(Cl)CO[Si](C)(C)C(C)(C)C	1093.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-9000000000-5afd9e1aefd36946479c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-9400000000-1ef7f7b26268022f4872	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 10V, Positive-QTOF	splash10-002b-9000000000-21c92bb8d94a0c831fdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 20V, Positive-QTOF	splash10-002b-9000000000-ecbeeeb84152c0795c9a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 40V, Positive-QTOF	splash10-004l-9000000000-82f1abed2f0e79492011	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 10V, Negative-QTOF	splash10-0006-9000000000-e4ce7ef5bf20c19f7ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 20V, Negative-QTOF	splash10-054o-9000000000-e4a4580218df39cf28b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 40V, Negative-QTOF	splash10-056r-9000000000-d0482cd581c8457d2779	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 10V, Positive-QTOF	splash10-0002-9000000000-fdd935902399c400cf94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 20V, Positive-QTOF	splash10-054k-9000000000-40f05c3d20b6c8ce24ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 40V, Positive-QTOF	splash10-03fu-9000000000-0fa899e0121004fa388c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 10V, Negative-QTOF	splash10-000x-9000000000-26155613e41b6aedea93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-1-propanol 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003399

KNApSAcK ID

Not Available

Chemspider ID

21159403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6566

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1352591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Chloro-1-propanol (HMDB0031335)

MOL for HMDB0031335 (2-Chloro-1-propanol)

3D MOL for HMDB0031335 (2-Chloro-1-propanol)

3D SDF for HMDB0031335 (2-Chloro-1-propanol)

3D-SDF for HMDB0031335 (2-Chloro-1-propanol)

PDB for HMDB0031335 (2-Chloro-1-propanol)

3D PDB for HMDB0031335 (2-Chloro-1-propanol)

SMILES for HMDB0031335 (2-Chloro-1-propanol)

INCHI for HMDB0031335 (2-Chloro-1-propanol)

Structure for HMDB0031335 (2-Chloro-1-propanol)

3D Structure for HMDB0031335 (2-Chloro-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra