(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 119110
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: C(=C)([C@@H]1CC=C(C=O)CC1)C
• Canonical SMILES: O=CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1
• InChIKey: RUMOYJJNUMEFDD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
• Synonyms: (S)-4-(prop-1-en-2-yl)cyclohex-1-enecarbaldehyde; (-)-Perillaaldehyde; (S)-p-Mentha-1,8-dien-7-al; (S)-4-Isopropenyl-cyclohexene-1-carboxaldehyde; (S)-(-)-Perillaldehyde; (-)-紫苏醛; (S)-1,8-对孟二烯-7-醛; (S)-4-异丙烯基环己-1-烯-1-醛; (S)-(-)-紫苏醛

Database IDs

• CAS Number: 18031-40-8
• MDL Number: MFCD00001543
• Beilstein Number: 2326448
• PubChem SID: 24853057; 162107850; 24901780
• PubChem CID: 2724159
• FEMA ID: 3557
• Council of Europe Number: 4154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.252889
• LogD (pH = 7.4): 2.252889
• Log P: 2.252889
• Molar Refractivity: 47.2721 cm^3
• Polarizability: 18.023672 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.965 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Optical Rotation: [α]19/D -121°, c = 10 in ethanol; [α]20/D -120°, c = 10 in ethanol
• Organoleptic: cherry; oily; green

Safety Information

• RTECS: GW2967200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%; 92%; 95+%
• Grade: Halal; Kosher; NI; technical grade
• Empirical Formula (Hill Notation): C10H14O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 218294

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W355704

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum