(1R,2S)-cyclopentane-1,2-diol

HCID 2733293

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Basic information

CAS: 5057-98-7
Standard SMILES: O[C@@H]1CCC[C@@H]1O
InChIKey: VCVOSERVUCJNPR-SYDPRGILSA-N
Molecular formula: C5H10O2
Average molar mass: 102.13 g/mol
Monoisotopic mass: 102.06807956

Names & identifiers

Preferred name: (1R,2S)-cyclopentane-1,2-diol
IUPAC: cis-(1R,2S)-cyclopentane-1,2-diol
English name: cis-1,2-Cyclopentanediol
Molecular formula: C5H10O2
Molecular weight: 102.13

Names & synonyms

cis-1,2-Cyclopentanediol(1r,2s)-Cyclopentane-1,2-DiolRefChem:393290973-854-35057-98-7cis-Cyclopentane-1,2-diol(1S,2R)-cyclopentane-1,2-diolMFCD00134192(1R,2S)-1,2-cyclopentanediolcis-1,2-Dihydroxycyclopentane(1S,2R)cyclopentane-1,2-diolcis-1,2-cyclopentandiol

Show more names

TIMTEC-BB SBB0085021,2-Cyclopentanediol, cis-cis-1,2-Cyclopentanediol,98%(1S,2R)-1,2-Cyclopentanediol(1S)-Cyclopentane-1α,2α-diolcis-1,2-Cyclopentanediol 98%

1,2-cis-cyclopentanediolcis-1,2-cyclopen-tanediolCis-Cyclopenten-1,2-diolSCHEMBL359648CHEMBL399324SCHEMBL6433643cis -1,2-DihydroxycyclopentaneSCHEMBL16569728

Database identifiers

CAS: 5057-98-7
PubChem CID: 2733293
DTXSID: DTXSID80964792
ChEMBL: CHEMBL399324
EC Number: 973-854-3
Nikkaji: J80.946B

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 55.1

Physicochemical properties

Melting point: 24 · 24-28 °C(lit.)
Boiling point: 108 · 108-109 °C20 mm Hg(lit.)
Density: 1.0042 · 1.0042 (rough estimate)
refractive index: 1.477 · 1.477-1.479
Flash point: 230 °F · >230 °F
storage temp.: 2 · Sealed in dry,2-8°C
pka: 14.48 · 14.48±0.40(Predicted)
form: Liquid After Melting
color: Clear slightly yellow
BRN: 1901117 · 1901117
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
InChIKey: VCVOSERVUCJNPR-SYDPRGILSA-N
SMILES: O[C@@H]1CCC[C@@H]1O
CAS DataBase Reference: 5057 · 5057-98-7
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
F: 3 · 3-10
HS Code: 29061900 · 29061900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 3-10
PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29061900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501