CAS 2380-78-1 Homovanillyl alcohol (HCID 16928)

Names & identifiers

Preferred name: Homovanillyl alcohol
IUPAC: 4-(2-hydroxyethyl)-2-methoxyphenol
English name: Homovanillyl alcohol
Molecular formula: C9H12O3
Molecular weight: 168.19

Names & synonyms

Homovanillyl alcohol2380-78-14-(2-Hydroxyethyl)-2-methoxyphenol3-METHOXY-4-HYDROXYPHENYLETHANOLBenzeneethanol, 4-hydroxy-3-methoxy-MOPET9A7EE8MS6ADTXSID40178494MHPERefChem:788469Hydroxymethoxyphenethyl AlcoholAlcohol, Hydroxymethoxyphenethyl

Show more names

Mechanistically2-(4-guaiacyl)-ethanolVilanterol Impurity 77Homovanillyl alcohol,99%Homovanillyl alcohol 99%2-(4Fluorophenoxy)ethanol3,4-Dibromobenzyl alcohol

3 Methoxy 4 hydroxyphenylethanolDTXCID70100985219-175-1Methoxyhydroxyphenylethanol4-Hydroxy-3-methoxyphenethanolVanillylmethanolGuaiacyl ethanol4-(2-Hydroxyethyl)guaiacol

Database identifiers

CAS: 2380-78-1
PubChem CID: 16928
DTXSID: DTXSID40178494
ChEMBL: CHEMBL3747068
ChEBI: CHEBI:173769
UNII: 9A7EE8MS6A
EC Number: 219-175-1
Nikkaji: J172D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 127

Experimental & physicochemical properties

LogP0.47

Melting Point40 - 42 °C

Physical DescriptionSolid

Kovats Retention Index · 2 items

1534；1542；1526；1530

2830；2830；2807；2786；2805；2802

Physicochemical properties

Melting point: 40 · 40-42 °C(lit.)
Boiling point: 316.8 · 316.8±27.0 °C(Predicted)
Density: 1.182 · 1.182±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 10.23 · 10.23±0.18(Predicted)
color: White to Off-White
InChI: 1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
InChIKey: XHUBSJRBOQIZNI-UHFFFAOYSA-N
SMILES: COc1cc(CCO)ccc1O
LogP: 0.47 · 0.470
CAS DataBase Reference: 2380 · 2380-78-1(CAS DataBase Reference)
FDA UNII: 9 A7EE8MS6A · 9A7EE8MS6A
NIST Chemistry Reference: Homovanillyl alcohol(2380-78-1)
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2909500090 · 2909500090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2909500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Applications · 2 items

UsesHomovanillyl alcohol is a biological metabolite of Hydroxytyrosol. Hydroxytyrosol is a phenolic compound that is present in virgin olive oil (VOO) and wine. Homovanillyl alcohol protects red blood cells (RBCs) from oxidative injury and has protective effect on cardiovascular disease. It was used in the preparation of galactosides.

General DescriptionHomovanillyl alcohol is a key component of Queen mandibular pheromone.

Upstream & downstream products

Downstream products

3,4-Dimethoxyphenol

Suppliers81 total

銘瑞集團有限公司17318633522 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

江苏星科元信息科技有限公司400-605-7200 15335295587

Additional notes

DefinitionChEBI: Homovanillyl alcohol is a member of methoxybenzenes and a member of phenols.It is a key component of QMP, has been shown to modulate aversive learning behavior in young worker bees.