1,3-Cyclohexanediol

HCID 10433

Notes Reactions

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Basic information

CAS: 504-01-8
Standard SMILES: OC1CCCC(O)C1
InChIKey: RLMGYIOTPQVQJR-UHFFFAOYSA-N
Molecular formula: C6H12O2
Average molar mass: 116.16 g/mol
Monoisotopic mass: 116.08372962

Overview

RN given refers to cpd without isomeric designation; structure

Names & identifiers

Preferred name: 1,3-Cyclohexanediol
IUPAC: cyclohexane-1,3-diol
English name: 1,3-Cyclohexanediol
Molecular formula: C6H12O2
Molecular weight: 116.16

Names & synonyms

1,3-CYCLOHEXANEDIOLCyclohexane-1,3-diol504-01-8ResorcitolDTXSID60964654NSC-30235RefChem:725482F6R58AT4YDTXCID301392346207-979-51,3-Dihydroxycyclohexane1,3-Benzenediol, hexahydro-

Show more names

ResoreitolHeahydroresorcinolHEXAHYDRORESORCINOL1,3-Cyclohexanedione99%1,3-Cyclohexanediol,c&tCIS 1,3-CYCLOHEXANEDIOL

MFCD00039458EINECS 207-979-5NSC 302351,3-Cyclohexanediol cis+trans1,3-Cyclohexanediol cis-transAI3-06234cis-1,3-cyclohexandiolC2323

Database identifiers

CAS: 504-01-8、5515-64-0、823-18-7
PubChem CID: 10433
DTXSID: DTXSID60964654
EC Number: 207-979-5
Nikkaji: J11.786B

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 64.9

Physicochemical properties

Melting point: 30 °C · 30 °C
Boiling point: 246 · 246-247 °C(lit.)
Density: 0.9958 · 0.9958 (rough estimate)
refractive index: 1.495 · 1.495-1.497
Flash point: 230 °F · >230 °F
pka: 14.7 · 14.70±0.40(Predicted)
form: Viscous Liquid After Melting
color: Clear slightly yellow
Water Solubility: Soluble in water.
BRN: 2036654 · 2036654
InChI: InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2
InChIKey: RLMGYIOTPQVQJR-UHFFFAOYSA-N
SMILES: C1(O)CCCC(O)C1
CAS DataBase Reference: 504 · 504-01-8(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1,3-Cyclohexanediol(504-01-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335
Precautionary statements: 305 · P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37
Safety Statements: 24 · 24/25-26
WGK Germany: 3 · 3
HS Code: 29061900 · 29061900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 STOT · Eye Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312 (72.2%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 144 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (72.2%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29061900
risk_code: 36/37
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H319-H335
Hazard Classifications: Eye Irrit. 2STOT SE 3
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses1,3-Cyclohexanediol is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.