75012
3-Propylidenephthalide
mixture of isomers, analytical standard
Synonym(s):
3-Propylidene-1(3H)-isobenzofuranone
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About This Item
Empirical Formula (Hill Notation):
C11H10O2
CAS Number:
Molecular Weight:
174.20
NACRES:
NA.24
PubChem Substance ID:
UNSPSC Code:
85151701
EC Number:
241-402-8
MDL number:
grade
analytical standard
Quality Level
assay
≥97.0% (sum of isomers, GC)
shelf life
limited shelf life, expiry date on the label
refractive index
n20/D 1.579-1.590, n20/D 1.586 (lit.)
bp
170 °C/12 mmHg (lit.)
mp
5 °C (lit.)
density
1.122 g/mL at 25 °C (lit.)
application(s)
cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care
format
neat
storage temp.
2-8°C
SMILES string
CC\C=C1/OC(=O)c2ccccc12
InChI
1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-
InChI key
NGSZDVVHIGAMOJ-YHYXMXQVSA-N
General description
3-Propylidenephthalide, a substituted alkyldenephthalide, is a flavoring ingredient. It is typically added as a food additive. 3-Propylidenephthalide belongs to chemical group 11, called ‘alicyclic and aromatic lactones′.
Application
3-Propylidenephthalide may be used as an analytical standard for the determination of the analyte in cosmetics and personal care products, tobacco products, and biological samples by various chromatography techniques.
Analysis Note
remarks on GC: main isomer ≥97%
Other Notes
Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.
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signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Skin Sens. 1B
Storage Class
10 - Combustible liquids
wgk
WGK 3
flash_point_f
235.4 °F - closed cup
flash_point_c
113 °C - closed cup
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Vinyl aromatic compounds. VI. Alkylidenephthalides and related compounds
Mowry DT, et al.
Journal of the American Chemical Society, 71(1), 120-122 (1949)
An overview of the effects of tobacco ingredients on smoke chemistry and toxicity
Baker RR, et al.
Food And Chemical Toxicology, 42(2), 53-83 (2004)
Data integration of non-animal tests for the development of a test battery to predict the skin sensitizing potential and potency of chemicals
Nukada Y, et al.
Toxicology in vitro, 27(2), 609-618 (2013)
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 333751-1G | 04061826750773 |
| 75012-1ML | 04061832897776 |